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DOE OSTI2020

Materials Data on Mg17Al11Pb by Materials Project

Mg17Al11Pb is gamma-brass-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are eleven inequivalent Mg sites. In the first Mg site, Mg is bonded in a 10-coordinate geometry to four Mg and six Al atoms. There are a spread of Mg–Mg bond distances ranging from 3.02–3.14 Å. There are a spread of Mg–Al bond distances ranging from 3.02–3.16 Å. In the second Mg site, Mg is bonded in a 10-coordinate geometry to four Mg and six Al atoms. There are a spread of Mg–Mg bond distances ranging from 3.09–3.13 Å. There are four shorter (3.09 Å) and two longer (3.12 Å) Mg–Al bond lengths. In the third Mg site, Mg is bonded in a 1-coordinate geometry to four Mg, eleven Al, and one Pb atom. Both Mg–Mg bond lengths are 3.23 Å. There are a spread of Mg–Al bond distances ranging from 3.20–3.35 Å. The Mg–Pb bond length is 3.38 Å. In the fourth Mg site, Mg is bonded in a 12-coordinate geometry to seven Mg and five Al atoms. There are four shorter (3.19 Å) and two longer (3.22 Å) Mg–Mg bond lengths. There are a spread of Mg–Al bond distances ranging from 2.90–3.21 Å. In the fifth Mg site, Mg is bonded in a 1-coordinate geometry to seven Mg, four Al, and one Pb atom. There are a spread of Mg–Mg bond distances ranging from 3.18–3.33 Å. There are two shorter (2.99 Å) and two longer (3.12 Å) Mg–Al bond lengths. The Mg–Pb bond length is 3.01 Å. In the sixth Mg site, Mg is bonded in a 4-coordinate geometry to seven Mg, three Al, and one Pb atom. There are a spread of Mg–Mg bond distances ranging from 3.13–3.27 Å. There are a spread of Mg–Al bond distances ranging from 2.92–2.96 Å. The Mg–Pb bond length is 3.24 Å. In the seventh Mg site, Mg is bonded in a 12-coordinate geometry to seven Mg and five Al atoms. There are a spread of Mg–Mg bond distances ranging from 3.09–3.20 Å. There are a spread of Mg–Al bond distances ranging from 2.90–3.24 Å. In the eighth Mg site, Mg is bonded in a 12-coordinate geometry to seven Mg, four Al, and one Pb atom. There are a spread of Mg–Mg bond distances ranging from 3.15–3.18 Å. There are a spread of Mg–Al bond distances ranging from 2.93–3.15 Å. The Mg–Pb bond length is 3.11 Å. In the ninth Mg site, Mg is bonded in a 1-coordinate geometry to four Mg, five Al, and one Pb atom. There are one shorter (3.03 Å) and one longer (3.08 Å) Mg–Mg bond lengths. There are a spread of Mg–Al bond distances ranging from 3.10–3.25 Å. The Mg–Pb bond length is 3.23 Å. In the tenth Mg site, Mg is bonded in a 12-coordinate geometry to seven Mg and five Al atoms. The Mg–Mg bond length is 3.15 Å. There are a spread of Mg–Al bond distances ranging from 2.88–3.27 Å. In the eleventh Mg site, Mg is bonded in a 12-coordinate geometry to seven Mg and five Al atoms. There are a spread of Mg–Al bond distances ranging from 2.95–3.24 Å. There are six inequivalent Al sites. In the first Al site, Al is bonded in a 4-coordinate geometry to six Mg, two equivalent Al, and one Pb atom. Both Al–Al bond lengths are 2.72 Å. The Al–Pb bond length is 2.90 Å. In the second Al site, Al is bonded in a 11-coordinate geometry to eight Mg and three Al atoms. There are a spread of Al–Al bond distances ranging from 2.73–2.77 Å. In the third Al site, Al is bonded in a 11-coordinate geometry to eight Mg and three Al atoms. There are one shorter (2.71 Å) and one longer (2.82 Å) Al–Al bond lengths. In the fourth Al site, Al is bonded in a 11-coordinate geometry to eight Mg, two Al, and one Pb atom. There are one shorter (2.69 Å) and one longer (2.84 Å) Al–Al bond lengths. The Al–Pb bond length is 2.98 Å. In the fifth Al site, Al is bonded in a 11-coordinate geometry to eight Mg and three Al atoms. The Al–Al bond length is 2.77 Å. In the sixth Al site, Al is bonded in a 11-coordinate geometry to eight Mg and three Al atoms. Pb is bonded in a 11-coordinate geometry to eight Mg and three Al atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on V6Ga7 by Materials Project

V6Ga7 is gamma-brass-like structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are nine inequivalent V sites. In the first V site, V is bonded in a 12-coordinate geometry to four V and eight Ga atoms. There are a spread of V–V bond distances ranging from 2.57–2.84 Å. There are a spread of V–Ga bond distances ranging from 2.63–2.78 Å. In the second V site, V is bonded in a 12-coordinate geometry to five V and seven Ga atoms. There are a spread of V–V bond distances ranging from 2.61–2.82 Å. There are a spread of V–Ga bond distances ranging from 2.60–2.74 Å. In the third V site, V is bonded in a 12-coordinate geometry to six V and six Ga atoms. There are a spread of V–V bond distances ranging from 2.65–2.74 Å. There are a spread of V–Ga bond distances ranging from 2.57–2.65 Å. In the fourth V site, V is bonded in a 12-coordinate geometry to nine V and three Ga atoms. There are a spread of V–V bond distances ranging from 2.56–2.73 Å. There are two shorter (2.65 Å) and one longer (2.73 Å) V–Ga bond lengths. In the fifth V site, V is bonded in a 12-coordinate geometry to eight V and four Ga atoms. There are a spread of V–V bond distances ranging from 2.60–2.74 Å. There are a spread of V–Ga bond distances ranging from 2.64–2.73 Å. In the sixth V site, V is bonded in a 12-coordinate geometry to seven V and five Ga atoms. The V–V bond length is 2.62 Å. There are two shorter (2.67 Å) and three longer (2.70 Å) V–Ga bond lengths. In the seventh V site, V is bonded in a 1-coordinate geometry to four V and nine Ga atoms. There are a spread of V–Ga bond distances ranging from 2.67–3.12 Å. In the eighth V site, V is bonded in a 2-coordinate geometry to five V and eight Ga atoms. The V–V bond length is 2.82 Å. There are a spread of V–Ga bond distances ranging from 2.64–3.13 Å. In the ninth V site, V is bonded in a 2-coordinate geometry to five V and eight Ga atoms. There are a spread of V–Ga bond distances ranging from 2.61–2.99 Å. There are eight inequivalent Ga sites. In the first Ga site, Ga is bonded in a 11-coordinate geometry to five V and six Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.68–2.98 Å. In the second Ga site, Ga is bonded in a 11-coordinate geometry to five V and six Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.79–2.92 Å. In the third Ga site, Ga is bonded in a 7-coordinate geometry to five V and eight Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.66–3.07 Å. In the fourth Ga site, Ga is bonded in a 11-coordinate geometry to six V and five Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.67–2.78 Å. In the fifth Ga site, Ga is bonded in a 11-coordinate geometry to seven V and four Ga atoms. Both Ga–Ga bond lengths are 2.68 Å. In the sixth Ga site, Ga is bonded in a 11-coordinate geometry to five V and six Ga atoms. The Ga–Ga bond length is 2.81 Å. In the seventh Ga site, Ga is bonded in a 11-coordinate geometry to six V and five Ga atoms. The Ga–Ga bond length is 2.68 Å. In the eighth Ga site, Ga is bonded in a 11-coordinate geometry to six V and five Ga atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg16ScAl12 by Materials Project

Mg16ScAl12 is gamma-brass-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are ten inequivalent Mg sites. In the first Mg site, Mg is bonded in a 12-coordinate geometry to seven Mg and five Al atoms. There are a spread of Mg–Mg bond distances ranging from 3.09–3.20 Å. There are a spread of Mg–Al bond distances ranging from 2.90–3.16 Å. In the second Mg site, Mg is bonded in a 10-coordinate geometry to three Mg, one Sc, and six Al atoms. There are two shorter (3.05 Å) and one longer (3.16 Å) Mg–Mg bond lengths. The Mg–Sc bond length is 3.06 Å. There are a spread of Mg–Al bond distances ranging from 3.07–3.14 Å. In the third Mg site, Mg is bonded in a 11-coordinate geometry to four Mg, one Sc, and six Al atoms. There are two shorter (3.03 Å) and one longer (3.17 Å) Mg–Mg bond lengths. The Mg–Sc bond length is 3.53 Å. There are a spread of Mg–Al bond distances ranging from 3.07–3.13 Å. In the fourth Mg site, Mg is bonded in a 1-coordinate geometry to four Mg and twelve Al atoms. Both Mg–Mg bond lengths are 3.11 Å. There are a spread of Mg–Al bond distances ranging from 3.15–3.26 Å. In the fifth Mg site, Mg is bonded in a 12-coordinate geometry to six Mg, one Sc, and five Al atoms. There are a spread of Mg–Mg bond distances ranging from 3.06–3.16 Å. The Mg–Sc bond length is 3.14 Å. There are a spread of Mg–Al bond distances ranging from 2.92–3.22 Å. In the sixth Mg site, Mg is bonded in a 12-coordinate geometry to six Mg, one Sc, and five Al atoms. There are a spread of Mg–Mg bond distances ranging from 3.12–3.17 Å. The Mg–Sc bond length is 3.20 Å. There are a spread of Mg–Al bond distances ranging from 2.90–3.19 Å. In the seventh Mg site, Mg is bonded in a 12-coordinate geometry to seven Mg and five Al atoms. There are two shorter (3.15 Å) and one longer (3.21 Å) Mg–Mg bond lengths. There are a spread of Mg–Al bond distances ranging from 2.90–3.16 Å. In the eighth Mg site, Mg is bonded in a 10-coordinate geometry to four Mg and six Al atoms. There are one shorter (3.04 Å) and one longer (3.06 Å) Mg–Mg bond lengths. There are a spread of Mg–Al bond distances ranging from 3.05–3.15 Å. In the ninth Mg site, Mg is bonded in a 12-coordinate geometry to seven Mg and five Al atoms. The Mg–Mg bond length is 3.12 Å. There are a spread of Mg–Al bond distances ranging from 2.90–3.22 Å. In the tenth Mg site, Mg is bonded in a 12-coordinate geometry to six Mg, one Sc, and five Al atoms. The Mg–Sc bond length is 3.20 Å. There are a spread of Mg–Al bond distances ranging from 2.89–3.18 Å. Sc is bonded in a 12-coordinate geometry to eight Mg and five Al atoms. There are a spread of Sc–Al bond distances ranging from 2.91–3.06 Å. There are seven inequivalent Al sites. In the first Al site, Al is bonded in a 11-coordinate geometry to seven Mg, one Sc, and three Al atoms. There are one shorter (2.70 Å) and two longer (2.77 Å) Al–Al bond lengths. In the second Al site, Al is bonded in a 11-coordinate geometry to eight Mg and three Al atoms. Both Al–Al bond lengths are 2.80 Å. In the third Al site, Al is bonded in a 11-coordinate geometry to seven Mg, one Sc, and three Al atoms. There are a spread of Al–Al bond distances ranging from 2.69–2.78 Å. In the fourth Al site, Al is bonded in a 11-coordinate geometry to seven Mg, one Sc, and three Al atoms. There are one shorter (2.72 Å) and one longer (2.76 Å) Al–Al bond lengths. In the fifth Al site, Al is bonded in a 11-coordinate geometry to eight Mg and three Al atoms. There are one shorter (2.68 Å) and one longer (2.77 Å) Al–Al bond lengths. In the sixth Al site, Al is bonded in a 11-coordinate geometry to eight Mg and three Al atoms. The Al–Al bond length is 2.74 Å. In the seventh Al site, Al is bonded in a 11-coordinate geometry to eight Mg and three Al atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg16ZrAl12 by Materials Project

Mg16ZrAl12 is gamma-brass-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are ten inequivalent Mg sites. In the first Mg site, Mg is bonded in a 10-coordinate geometry to three Mg, one Zr, and six Al atoms. There are two shorter (3.05 Å) and one longer (3.16 Å) Mg–Mg bond lengths. The Mg–Zr bond length is 3.05 Å. There are four shorter (3.08 Å) and two longer (3.14 Å) Mg–Al bond lengths. In the second Mg site, Mg is bonded in a 1-coordinate geometry to four Mg and twelve Al atoms. There are two shorter (3.11 Å) and one longer (3.18 Å) Mg–Mg bond lengths. There are a spread of Mg–Al bond distances ranging from 3.12–3.31 Å. In the third Mg site, Mg is bonded in a 12-coordinate geometry to seven Mg and five Al atoms. There are a spread of Mg–Mg bond distances ranging from 3.09–3.20 Å. There are a spread of Mg–Al bond distances ranging from 2.91–3.17 Å. In the fourth Mg site, Mg is bonded in a 10-coordinate geometry to four Mg, one Zr, and six Al atoms. Both Mg–Mg bond lengths are 3.02 Å. The Mg–Zr bond length is 3.49 Å. There are a spread of Mg–Al bond distances ranging from 3.05–3.14 Å. In the fifth Mg site, Mg is bonded in a 12-coordinate geometry to six Mg, one Zr, and five Al atoms. There are a spread of Mg–Mg bond distances ranging from 3.06–3.17 Å. The Mg–Zr bond length is 3.12 Å. There are a spread of Mg–Al bond distances ranging from 2.91–3.24 Å. In the sixth Mg site, Mg is bonded in a 12-coordinate geometry to six Mg, one Zr, and five Al atoms. There are a spread of Mg–Mg bond distances ranging from 3.10–3.17 Å. The Mg–Zr bond length is 3.17 Å. There are a spread of Mg–Al bond distances ranging from 2.90–3.21 Å. In the seventh Mg site, Mg is bonded in a 3-coordinate geometry to eight Mg and five Al atoms. There are a spread of Mg–Mg bond distances ranging from 3.15–3.42 Å. There are a spread of Mg–Al bond distances ranging from 2.89–3.15 Å. In the eighth Mg site, Mg is bonded in a 10-coordinate geometry to five Mg and six Al atoms. There are one shorter (3.03 Å) and one longer (3.07 Å) Mg–Mg bond lengths. There are a spread of Mg–Al bond distances ranging from 3.03–3.16 Å. In the ninth Mg site, Mg is bonded in a 12-coordinate geometry to seven Mg and five Al atoms. The Mg–Mg bond length is 3.12 Å. There are a spread of Mg–Al bond distances ranging from 2.91–3.24 Å. In the tenth Mg site, Mg is bonded in a 12-coordinate geometry to six Mg, one Zr, and five Al atoms. The Mg–Zr bond length is 3.20 Å. There are a spread of Mg–Al bond distances ranging from 2.87–3.18 Å. Zr is bonded in a 12-coordinate geometry to eight Mg and five Al atoms. There are a spread of Zr–Al bond distances ranging from 2.88–3.03 Å. There are seven inequivalent Al sites. In the first Al site, Al is bonded in a 11-coordinate geometry to eight Mg and three Al atoms. There are one shorter (2.70 Å) and two longer (2.79 Å) Al–Al bond lengths. In the second Al site, Al is bonded in a 10-coordinate geometry to seven Mg, one Zr, and three Al atoms. Both Al–Al bond lengths are 2.77 Å. In the third Al site, Al is bonded in a 11-coordinate geometry to seven Mg, one Zr, and three Al atoms. There are a spread of Al–Al bond distances ranging from 2.67–2.79 Å. In the fourth Al site, Al is bonded in a 11-coordinate geometry to seven Mg, one Zr, and three Al atoms. There are one shorter (2.72 Å) and one longer (2.74 Å) Al–Al bond lengths. In the fifth Al site, Al is bonded in a 11-coordinate geometry to eight Mg and three Al atoms. There are one shorter (2.68 Å) and one longer (2.76 Å) Al–Al bond lengths. In the sixth Al site, Al is bonded in a distorted q6 geometry to eight Mg and three Al atoms. The Al–Al bond length is 2.72 Å. In the seventh Al site, Al is bonded in a 11-coordinate geometry to eight Mg and three Al atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg17Al11Si by Materials Project

Mg17Al11Si is gamma-brass-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are eleven inequivalent Mg sites. In the first Mg site, Mg is bonded in a 1-coordinate geometry to seven Mg, four Al, and one Si atom. There are a spread of Mg–Mg bond distances ranging from 3.08–3.17 Å. There are two shorter (3.00 Å) and two longer (3.18 Å) Mg–Al bond lengths. The Mg–Si bond length is 2.86 Å. In the second Mg site, Mg is bonded in a 12-coordinate geometry to seven Mg and five Al atoms. There are a spread of Mg–Mg bond distances ranging from 3.04–3.16 Å. There are a spread of Mg–Al bond distances ranging from 2.91–3.16 Å. In the third Mg site, Mg is bonded in a 12-coordinate geometry to four Mg, eleven Al, and one Si atom. There are a spread of Mg–Mg bond distances ranging from 3.12–3.15 Å. There are a spread of Mg–Al bond distances ranging from 3.18–3.20 Å. The Mg–Si bond length is 3.20 Å. In the fourth Mg site, Mg is bonded in a 10-coordinate geometry to four Mg and six Al atoms. Both Mg–Mg bond lengths are 3.04 Å. There are four shorter (3.08 Å) and two longer (3.10 Å) Mg–Al bond lengths. In the fifth Mg site, Mg is bonded in a 10-coordinate geometry to four Mg and six Al atoms. Both Mg–Mg bond lengths are 3.04 Å. There are a spread of Mg–Al bond distances ranging from 3.08–3.12 Å. In the sixth Mg site, Mg is bonded in a 12-coordinate geometry to seven Mg, four Al, and one Si atom. There are a spread of Mg–Mg bond distances ranging from 3.04–3.16 Å. There are a spread of Mg–Al bond distances ranging from 2.90–3.13 Å. The Mg–Si bond length is 3.19 Å. In the seventh Mg site, Mg is bonded in a 12-coordinate geometry to seven Mg, four Al, and one Si atom. There are three shorter (3.15 Å) and one longer (3.16 Å) Mg–Mg bond lengths. There are a spread of Mg–Al bond distances ranging from 2.92–3.19 Å. The Mg–Si bond length is 2.95 Å. In the eighth Mg site, Mg is bonded in a 12-coordinate geometry to seven Mg and five Al atoms. There are two shorter (3.14 Å) and one longer (3.15 Å) Mg–Mg bond lengths. There are a spread of Mg–Al bond distances ranging from 2.89–3.23 Å. In the ninth Mg site, Mg is bonded in a 10-coordinate geometry to four Mg, five Al, and one Si atom. Both Mg–Mg bond lengths are 3.05 Å. There are three shorter (3.07 Å) and two longer (3.10 Å) Mg–Al bond lengths. The Mg–Si bond length is 3.09 Å. In the tenth Mg site, Mg is bonded in a 12-coordinate geometry to seven Mg and five Al atoms. The Mg–Mg bond length is 3.12 Å. There are a spread of Mg–Al bond distances ranging from 2.90–3.19 Å. In the eleventh Mg site, Mg is bonded in a 12-coordinate geometry to seven Mg and five Al atoms. There are a spread of Mg–Al bond distances ranging from 2.91–3.18 Å. There are six inequivalent Al sites. In the first Al site, Al is bonded in a 11-coordinate geometry to eight Mg, two equivalent Al, and one Si atom. Both Al–Al bond lengths are 2.79 Å. The Al–Si bond length is 2.62 Å. In the second Al site, Al is bonded in a 11-coordinate geometry to eight Mg and three Al atoms. There are a spread of Al–Al bond distances ranging from 2.68–2.76 Å. In the third Al site, Al is bonded in a 11-coordinate geometry to eight Mg, two Al, and one Si atom. There are one shorter (2.71 Å) and one longer (2.73 Å) Al–Al bond lengths. The Al–Si bond length is 2.71 Å. In the fourth Al site, Al is bonded in a 11-coordinate geometry to eight Mg and three Al atoms. There are one shorter (2.70 Å) and one longer (2.74 Å) Al–Al bond lengths. In the fifth Al site, Al is bonded in a 11-coordinate geometry to eight Mg and three Al atoms. The Al–Al bond length is 2.75 Å. In the sixth Al site, Al is bonded in a 11-coordinate geometry to eight Mg and three Al atoms. Si is bonded in a 11-coordinate geometry to eight Mg and three Al atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg17Al11Rh by Materials Project

Mg17RhAl11 is gamma-brass-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are eleven inequivalent Mg sites. In the first Mg site, Mg is bonded in a 1-coordinate geometry to five Mg, one Rh, and four Al atoms. There are a spread of Mg–Mg bond distances ranging from 3.01–3.18 Å. The Mg–Rh bond length is 2.81 Å. There are two shorter (2.98 Å) and two longer (3.23 Å) Mg–Al bond lengths. In the second Mg site, Mg is bonded in a 11-coordinate geometry to four Mg, one Rh, and six Al atoms. There are a spread of Mg–Mg bond distances ranging from 2.99–3.21 Å. The Mg–Rh bond length is 3.43 Å. There are a spread of Mg–Al bond distances ranging from 3.10–3.12 Å. In the third Mg site, Mg is bonded in a 12-coordinate geometry to eight Mg and five Al atoms. There are a spread of Mg–Mg bond distances ranging from 3.11–3.45 Å. There are a spread of Mg–Al bond distances ranging from 2.89–3.15 Å. In the fourth Mg site, Mg is bonded in a 10-coordinate geometry to five Mg and six Al atoms. There are two shorter (3.02 Å) and one longer (3.16 Å) Mg–Mg bond lengths. There are a spread of Mg–Al bond distances ranging from 3.04–3.17 Å. In the fifth Mg site, Mg is bonded in a 1-coordinate geometry to four Mg, one Rh, and eleven Al atoms. Both Mg–Mg bond lengths are 3.06 Å. The Mg–Rh bond length is 3.03 Å. There are a spread of Mg–Al bond distances ranging from 3.07–3.23 Å. In the sixth Mg site, Mg is bonded in a 12-coordinate geometry to seven Mg, one Rh, and four Al atoms. There are a spread of Mg–Mg bond distances ranging from 2.96–3.19 Å. The Mg–Rh bond length is 3.14 Å. There are a spread of Mg–Al bond distances ranging from 2.91–3.03 Å. In the seventh Mg site, Mg is bonded in a 3-coordinate geometry to six Mg, one Rh, and four Al atoms. There are a spread of Mg–Mg bond distances ranging from 3.12–3.22 Å. The Mg–Rh bond length is 2.88 Å. There are a spread of Mg–Al bond distances ranging from 2.86–3.19 Å. In the eighth Mg site, Mg is bonded in a 12-coordinate geometry to seven Mg and five Al atoms. There are a spread of Mg–Mg bond distances ranging from 3.08–3.17 Å. There are a spread of Mg–Al bond distances ranging from 2.89–3.24 Å. In the ninth Mg site, Mg is bonded in a 1-coordinate geometry to four Mg, one Rh, and five Al atoms. There are one shorter (3.04 Å) and one longer (3.08 Å) Mg–Mg bond lengths. The Mg–Rh bond length is 2.97 Å. There are a spread of Mg–Al bond distances ranging from 2.96–3.11 Å. In the tenth Mg site, Mg is bonded in a 12-coordinate geometry to seven Mg and five Al atoms. The Mg–Mg bond length is 3.10 Å. There are a spread of Mg–Al bond distances ranging from 2.87–3.19 Å. In the eleventh Mg site, Mg is bonded in a 12-coordinate geometry to seven Mg and five Al atoms. There are a spread of Mg–Al bond distances ranging from 2.92–3.15 Å. Rh is bonded in a 12-coordinate geometry to nine Mg and three Al atoms. There are one shorter (2.54 Å) and two longer (2.60 Å) Rh–Al bond lengths. There are six inequivalent Al sites. In the first Al site, Al is bonded in a 1-coordinate geometry to eight Mg, one Rh, and two equivalent Al atoms. Both Al–Al bond lengths are 2.79 Å. In the second Al site, Al is bonded in a 11-coordinate geometry to eight Mg and three Al atoms. There are a spread of Al–Al bond distances ranging from 2.66–2.76 Å. In the third Al site, Al is bonded in a 1-coordinate geometry to eight Mg, one Rh, and one Al atom. The Al–Al bond length is 2.69 Å. In the fourth Al site, Al is bonded in a 11-coordinate geometry to eight Mg and three Al atoms. There are one shorter (2.70 Å) and one longer (2.74 Å) Al–Al bond lengths. In the fifth Al site, Al is bonded in a 11-coordinate geometry to eight Mg and three Al atoms. The Al–Al bond length is 2.75 Å. In the sixth Al site, Al is bonded in a 11-coordinate geometry to eight Mg and three Al atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg16Al12Cr by Materials Project

Mg16CrAl12 is gamma-brass-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are five inequivalent Mg sites. In the first Mg site, Mg is bonded in a 12-coordinate geometry to six Mg, one Cr, and five Al atoms. There are a spread of Mg–Mg bond distances ranging from 3.07–3.24 Å. The Mg–Cr bond length is 3.08 Å. There are a spread of Mg–Al bond distances ranging from 2.95–3.11 Å. In the second Mg site, Mg is bonded in a 10-coordinate geometry to four Mg and six Al atoms. There are a spread of Mg–Mg bond distances ranging from 3.01–3.13 Å. There are a spread of Mg–Al bond distances ranging from 3.09–3.13 Å. In the third Mg site, Mg is bonded in a 12-coordinate geometry to seven Mg and five Al atoms. There are two shorter (3.10 Å) and two longer (3.13 Å) Mg–Mg bond lengths. There are a spread of Mg–Al bond distances ranging from 2.92–3.15 Å. In the fourth Mg site, Mg is bonded in a 1-coordinate geometry to three equivalent Mg, one Cr, and twelve Al atoms. The Mg–Cr bond length is 2.82 Å. There are a spread of Mg–Al bond distances ranging from 3.10–3.23 Å. In the fifth Mg site, Mg is bonded in a 12-coordinate geometry to seven Mg and five Al atoms. Both Mg–Mg bond lengths are 3.19 Å. There are a spread of Mg–Al bond distances ranging from 2.89–3.13 Å. Cr is bonded in a 10-coordinate geometry to four Mg and six equivalent Al atoms. All Cr–Al bond lengths are 2.88 Å. There are three inequivalent Al sites. In the first Al site, Al is bonded in a distorted q6 geometry to eight Mg and three Al atoms. There are one shorter (2.69 Å) and two longer (2.76 Å) Al–Al bond lengths. In the second Al site, Al is bonded in a 11-coordinate geometry to eight Mg and three Al atoms. Both Al–Al bond lengths are 2.78 Å. In the third Al site, Al is bonded in a 11-coordinate geometry to seven Mg, one Cr, and three Al atoms. There are one shorter (2.67 Å) and one longer (2.70 Å) Al–Al bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on In9Ag17 by Materials Project

Ag17In9 is gamma-brass-like structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are twenty-three inequivalent Ag sites. In the first Ag site, Ag is bonded in a 12-coordinate geometry to six Ag and six In atoms. There are a spread of Ag–Ag bond distances ranging from 2.90–3.09 Å. There are a spread of Ag–In bond distances ranging from 2.97–3.01 Å. In the second Ag site, Ag is bonded in a 12-coordinate geometry to six Ag and six In atoms. There are a spread of Ag–Ag bond distances ranging from 2.89–3.09 Å. There are a spread of Ag–In bond distances ranging from 2.97–3.02 Å. In the third Ag site, Ag is bonded in a 12-coordinate geometry to six Ag and six In atoms. There are a spread of Ag–Ag bond distances ranging from 2.91–3.09 Å. There are a spread of Ag–In bond distances ranging from 2.97–3.03 Å. In the fourth Ag site, Ag is bonded in a 12-coordinate geometry to nine Ag and three In atoms. There are a spread of Ag–Ag bond distances ranging from 2.95–3.00 Å. All Ag–In bond lengths are 3.02 Å. In the fifth Ag site, Ag is bonded in a 12-coordinate geometry to eight Ag and four In atoms. There are a spread of Ag–Ag bond distances ranging from 2.94–3.01 Å. There are a spread of Ag–In bond distances ranging from 2.98–3.04 Å. In the sixth Ag site, Ag is bonded in a 12-coordinate geometry to seven Ag and five In atoms. There are a spread of Ag–Ag bond distances ranging from 2.95–3.01 Å. There are a spread of Ag–In bond distances ranging from 2.96–3.05 Å. In the seventh Ag site, Ag is bonded in a 11-coordinate geometry to five Ag and six In atoms. There are a spread of Ag–Ag bond distances ranging from 2.96–3.23 Å. There are a spread of Ag–In bond distances ranging from 2.87–3.05 Å. In the eighth Ag site, Ag is bonded in a 11-coordinate geometry to six Ag and five In atoms. There are a spread of Ag–Ag bond distances ranging from 2.86–3.23 Å. There are a spread of Ag–In bond distances ranging from 2.95–2.99 Å. In the ninth Ag site, Ag is bonded in a 11-coordinate geometry to five Ag and six In atoms. There are a spread of Ag–Ag bond distances ranging from 2.98–3.24 Å. There are a spread of Ag–In bond distances ranging from 2.89–3.06 Å. In the tenth Ag site, Ag is bonded in a 11-coordinate geometry to six Ag and five In atoms. There are a spread of Ag–Ag bond distances ranging from 2.87–3.23 Å. There are a spread of Ag–In bond distances ranging from 2.95–3.01 Å. In the eleventh Ag site, Ag is bonded in a 11-coordinate geometry to five Ag and six In atoms. There are a spread of Ag–Ag bond distances ranging from 2.89–3.23 Å. There are a spread of Ag–In bond distances ranging from 2.96–3.21 Å. In the twelfth Ag site, Ag is bonded in a 11-coordinate geometry to five Ag and six In atoms. There are a spread of Ag–Ag bond distances ranging from 2.89–3.24 Å. There are a spread of Ag–In bond distances ranging from 2.96–3.20 Å. In the thirteenth Ag site, Ag is bonded in a 11-coordinate geometry to six Ag and five In atoms. There are a spread of Ag–Ag bond distances ranging from 2.87–3.22 Å. There are a spread of Ag–In bond distances ranging from 2.95–3.01 Å. In the fourteenth Ag site, Ag is bonded in a 12-coordinate geometry to seven Ag and five In atoms. The Ag–Ag bond length is 3.10 Å. There are a spread of Ag–In bond distances ranging from 2.89–3.12 Å. In the fifteenth Ag site, Ag is bonded in a 12-coordinate geometry to eight Ag and four In atoms. Both Ag–Ag bond lengths are 3.10 Å. There are a spread of Ag–In bond distances ranging from 2.86–3.11 Å. In the sixteenth Ag site, Ag is bonded in a 3-coordinate geometry to nine Ag and three In atoms. There are one shorter (3.09 Å) and two longer (3.10 Å) Ag–Ag bond lengths. All Ag–In bond lengths are 2.87 Å. In the seventeenth Ag site, Ag is bonded in a 4-coordinate geometry to seven Ag and six In atoms. The Ag–Ag bond length is 2.91 Å. There are a spread of Ag–In bond distances ranging from 2.90–3.27 Å. In the eighteenth Ag site, Ag is bonded in a 4-coordinate geometry to seven Ag and six In atoms. The Ag–Ag bond length is 2.88 Å. There are a spread of Ag–In bond distances ranging from 2.92–3.26 Å. In the nineteenth Ag site, Ag is bonded in a 4-coordinate geometry to seven Ag and six In atoms. There are a spread of Ag–In bond distances ranging from 2.89–3.25 Å. In the twentieth Ag site, Ag is bonded in a 4-coordinate geometry to seven Ag and six In atoms. There are a spread of Ag–In bond distances ranging from 2.91–3.27 Å. In the twenty-first Ag site, Ag is bonded in a 9-coordinate geometry to nine Ag and four In atoms. The Ag–Ag bond length is 2.91 Å. There are two shorter (3.16 Å) and two longer (3.18 Å) Ag–In bond lengths. In the twenty-second Ag site, Ag is bonded in a 1-coordinate geometry to eight Ag and five In atoms. There are a spread of Ag–In bond distances ranging from 2.88–3.21 Å. In the twenty-third Ag site, Ag is bonded in a 9-coordinate geometry to nine Ag and four In atoms. All Ag–In bond lengths are 3.17 Å. There are eleven inequivalent In sites. In the first In site, In is bonded in a 11-coordinate geometry to eleven Ag atoms. In the second In site, In is bonded in a 11-coordinate geometry to eleven Ag atoms. In the third In site, In is bonded in a 11-coordinate geometry to ten Ag and one In atom. The In–In bond length is 3.25 Å. In the fourth In site, In is bonded in a 11-coordinate geometry to ten Ag and one In atom. The In–In bond length is 3.22 Å. In the fifth In site, In is bonded in a 11-coordinate geometry to eleven Ag atoms. In the sixth In site, In is bonded in a 11-coordinate geometry to ten Ag and one In atom. The In–In bond length is 3.25 Å. In the seventh In site, In is bonded in a 11-coordinate geometry to nine Ag and two equivalent In atoms. Both In–In bond lengths are 3.21 Å. In the eighth In site, In is bonded in a 9-coordinate geometry to nine Ag and four In atoms. In the ninth In site, In is bonded in a 9-coordinate geometry to nine Ag atoms. In the tenth In site, In is bonded in a 9-coordinate geometry to nine Ag atoms. In the eleventh In site, In is bonded in a 9-coordinate geometry to nine Ag atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cu81Sn22 by Materials Project

Cu81Sn22 is gamma-brass-like structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are twenty-eight inequivalent Cu sites. In the first Cu site, Cu is bonded in a 11-coordinate geometry to six Cu and five Sn atoms. There are a spread of Cu–Cu bond distances ranging from 2.55–2.69 Å. There are one shorter (2.61 Å) and four longer (2.90 Å) Cu–Sn bond lengths. In the second Cu site, Cu is bonded in a 11-coordinate geometry to six Cu and five Sn atoms. There are a spread of Cu–Cu bond distances ranging from 2.55–2.70 Å. There are one shorter (2.62 Å) and four longer (2.90 Å) Cu–Sn bond lengths. In the third Cu site, Cu is bonded in a distorted q6 geometry to twelve Cu atoms. There are a spread of Cu–Cu bond distances ranging from 2.46–2.55 Å. In the fourth Cu site, Cu is bonded in a distorted q6 geometry to twelve Cu atoms. There are a spread of Cu–Cu bond distances ranging from 2.46–2.55 Å. In the fifth Cu site, Cu is bonded in a 10-coordinate geometry to seven Cu and three Sn atoms. There are a spread of Cu–Cu bond distances ranging from 2.51–2.70 Å. There are one shorter (2.79 Å) and two longer (2.88 Å) Cu–Sn bond lengths. In the sixth Cu site, Cu is bonded in a 10-coordinate geometry to seven Cu and three Sn atoms. There are a spread of Cu–Cu bond distances ranging from 2.51–2.70 Å. There are one shorter (2.78 Å) and two longer (2.88 Å) Cu–Sn bond lengths. In the seventh Cu site, Cu is bonded in a 10-coordinate geometry to seven Cu and three Sn atoms. There are a spread of Cu–Cu bond distances ranging from 2.52–2.71 Å. There are one shorter (2.78 Å) and two longer (2.88 Å) Cu–Sn bond lengths. In the eighth Cu site, Cu is bonded in a 11-coordinate geometry to eight Cu and three Sn atoms. There are a spread of Cu–Cu bond distances ranging from 2.56–2.84 Å. There are one shorter (2.70 Å) and two longer (2.91 Å) Cu–Sn bond lengths. In the ninth Cu site, Cu is bonded in a 11-coordinate geometry to eight Cu and three Sn atoms. There are a spread of Cu–Cu bond distances ranging from 2.54–2.89 Å. There are one shorter (2.77 Å) and two longer (2.90 Å) Cu–Sn bond lengths. In the tenth Cu site, Cu is bonded in a 11-coordinate geometry to eight Cu and three Sn atoms. There are a spread of Cu–Cu bond distances ranging from 2.54–2.85 Å. There are a spread of Cu–Sn bond distances ranging from 2.74–2.92 Å. In the eleventh Cu site, Cu is bonded in a 12-coordinate geometry to nine Cu and three equivalent Sn atoms. All Cu–Cu bond lengths are 2.65 Å. All Cu–Sn bond lengths are 2.70 Å. In the twelfth Cu site, Cu is bonded in a 12-coordinate geometry to nine Cu and three Sn atoms. All Cu–Cu bond lengths are 2.66 Å. There are two shorter (2.69 Å) and one longer (2.70 Å) Cu–Sn bond lengths. In the thirteenth Cu site, Cu is bonded in a 12-coordinate geometry to nine Cu and three equivalent Sn atoms. There are three shorter (2.59 Å) and three longer (2.76 Å) Cu–Cu bond lengths. All Cu–Sn bond lengths are 2.70 Å. In the fourteenth Cu site, Cu is bonded in a 12-coordinate geometry to nine Cu and three Sn atoms. There are three shorter (2.59 Å) and two longer (2.77 Å) Cu–Cu bond lengths. All Cu–Sn bond lengths are 2.70 Å. In the fifteenth Cu site, Cu is bonded in a 10-coordinate geometry to six Cu and four Sn atoms. There are one shorter (2.64 Å) and two longer (2.86 Å) Cu–Cu bond lengths. There are a spread of Cu–Sn bond distances ranging from 2.57–2.87 Å. In the sixteenth Cu site, Cu is bonded in a 11-coordinate geometry to seven Cu and four Sn atoms. There are a spread of Cu–Cu bond distances ranging from 2.61–2.88 Å. There are a spread of Cu–Sn bond distances ranging from 2.60–2.85 Å. In the seventeenth Cu site, Cu is bonded in a 11-coordinate geometry to seven Cu and four Sn atoms. There are a spread of Cu–Cu bond distances ranging from 2.62–2.88 Å. There are a spread of Cu–Sn bond distances ranging from 2.62–2.85 Å. In the eighteenth Cu site, Cu is bonded in a distorted q6 geometry to nine Cu and three equivalent Sn atoms. All Cu–Cu bond lengths are 2.59 Å. All Cu–Sn bond lengths are 2.64 Å. In the nineteenth Cu site, Cu is bonded in a 12-coordinate geometry to nine Cu and three Sn atoms. All Cu–Cu bond lengths are 2.61 Å. All Cu–Sn bond lengths are 2.65 Å. In the twentieth Cu site, Cu is bonded in a distorted q6 geometry to nine Cu and three equivalent Sn atoms. All Cu–Cu bond lengths are 2.60 Å. All Cu–Sn bond lengths are 2.83 Å. In the twenty-first Cu site, Cu is bonded in a distorted q6 geometry to nine Cu and three Sn atoms. Both Cu–Cu bond lengths are 2.60 Å. There are two shorter (2.82 Å) and one longer (2.84 Å) Cu–Sn bond lengths. In the twenty-second Cu site, Cu is bonded to nine Cu and three equivalent Sn atoms to form face-sharing CuCu9Sn3 cuboctahedra. All Cu–Sn bond lengths are 2.78 Å. In the twenty-third Cu site, Cu is bonded to nine Cu and three Sn atoms to form face-sharing CuCu9Sn3 cuboctahedra. All Cu–Sn bond lengths are 2.78 Å. In the twenty-fourth Cu site, Cu is bonded in a 2-coordinate geometry to eleven Cu and two equivalent Sn atoms. The Cu–Cu bond length is 2.68 Å. Both Cu–Sn bond lengths are 2.56 Å. In the twenty-fifth Cu site, Cu is bonded in a 2-coordinate geometry to eleven Cu and two Sn atoms. The Cu–Cu bond length is 2.69 Å. Both Cu–Sn bond lengths are 2.57 Å. In the twenty-sixth Cu site, Cu is bonded in a 12-coordinate geometry to eight Cu and four Sn atoms. The Cu–Cu bond length is 2.68 Å. There are a spread of Cu–Sn bond distances ranging from 2.72–2.82 Å. In the twenty-seventh Cu site, Cu is bonded in a 9-coordinate geometry to nine Cu and four Sn atoms. Both Cu–Cu bond lengths are 2.63 Å. There are two shorter (2.80 Å) and two longer (2.81 Å) Cu–Sn bond lengths. In the twenty-eighth Cu site, Cu is bonded in a 11-coordinate geometry to eight Cu and three Sn atoms. Both Cu–Cu bond lengths are 2.93 Å. There are two shorter (2.68 Å) and one longer (2.72 Å) Cu–Sn bond lengths. There are seven inequivalent Sn sites. In the first Sn site, Sn is bonded in a 11-coordinate geometry to eleven Cu atoms. In the second Sn site, Sn is bonded in a 11-coordinate geometry to eleven Cu atoms. In the third Sn site, Sn is bonded in a 1-coordinate geometry to thirteen Cu atoms. In the fourth Sn site, Sn is bonded in a 1-coordinate geometry to thirteen Cu atoms. In the fifth Sn site, Sn is bonded in a 12-coordinate geometry to twelve Cu atoms. In the sixth Sn site, Sn is bonded in a 11-coordinate geometry to eleven Cu atoms. In the seventh Sn site, Sn is bonded in a 11-coordinate geometry to eleven Cu atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg16TiAl12 by Materials Project

Mg16TiAl12 is gamma-brass-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are five inequivalent Mg sites. In the first Mg site, Mg is bonded in a 10-coordinate geometry to four Mg and six Al atoms. There are three shorter (3.02 Å) and one longer (3.13 Å) Mg–Mg bond lengths. There are a spread of Mg–Al bond distances ranging from 3.06–3.09 Å. In the second Mg site, Mg is bonded in a 6-coordinate geometry to four equivalent Mg, one Ti, and five Al atoms. There are two shorter (3.13 Å) and two longer (3.15 Å) Mg–Mg bond lengths. The Mg–Ti bond length is 2.99 Å. There are a spread of Mg–Al bond distances ranging from 2.86–3.03 Å. In the third Mg site, Mg is bonded in a 3-coordinate geometry to five Mg, one Ti, and five Al atoms. There are two shorter (3.10 Å) and two longer (3.14 Å) Mg–Mg bond lengths. The Mg–Ti bond length is 3.59 Å. There are a spread of Mg–Al bond distances ranging from 2.84–3.17 Å. In the fourth Mg site, Mg is bonded in a 7-coordinate geometry to three equivalent Mg, one Ti, and twelve Al atoms. The Mg–Ti bond length is 3.14 Å. There are a spread of Mg–Al bond distances ranging from 3.13–3.24 Å. In the fifth Mg site, Mg is bonded in a 12-coordinate geometry to seven Mg and five Al atoms. Both Mg–Mg bond lengths are 3.05 Å. There are a spread of Mg–Al bond distances ranging from 2.93–3.24 Å. Ti is bonded in a 3-coordinate geometry to seven Mg and nine Al atoms. There are six shorter (3.08 Å) and three longer (3.27 Å) Ti–Al bond lengths. There are three inequivalent Al sites. In the first Al site, Al is bonded in a 11-coordinate geometry to eight Mg and three Al atoms. There are one shorter (2.70 Å) and two longer (2.77 Å) Al–Al bond lengths. In the second Al site, Al is bonded in a 12-coordinate geometry to eight Mg, one Ti, and three Al atoms. Both Al–Al bond lengths are 2.72 Å. In the third Al site, Al is bonded in a 11-coordinate geometry to seven Mg, one Ti, and three Al atoms. There are one shorter (2.65 Å) and one longer (2.70 Å) Al–Al bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg16TaAl12 by Materials Project

Mg16TaAl12 is gamma-brass-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are five inequivalent Mg sites. In the first Mg site, Mg is bonded in a 1-coordinate geometry to three equivalent Mg, one Ta, and twelve Al atoms. All Mg–Mg bond lengths are 3.12 Å. The Mg–Ta bond length is 3.02 Å. There are a spread of Mg–Al bond distances ranging from 3.15–3.23 Å. In the second Mg site, Mg is bonded in a 10-coordinate geometry to four Mg and six Al atoms. There are two shorter (3.02 Å) and one longer (3.04 Å) Mg–Mg bond lengths. There are a spread of Mg–Al bond distances ranging from 3.08–3.12 Å. In the third Mg site, Mg is bonded in a 12-coordinate geometry to six Mg, one Ta, and five Al atoms. There are four shorter (3.12 Å) and two longer (3.17 Å) Mg–Mg bond lengths. The Mg–Ta bond length is 3.03 Å. There are a spread of Mg–Al bond distances ranging from 2.90–3.09 Å. In the fourth Mg site, Mg is bonded in a 3-coordinate geometry to seven Mg, one Ta, and five Al atoms. There are two shorter (3.11 Å) and two longer (3.13 Å) Mg–Mg bond lengths. The Mg–Ta bond length is 3.56 Å. There are a spread of Mg–Al bond distances ranging from 2.85–3.18 Å. In the fifth Mg site, Mg is bonded in a 12-coordinate geometry to seven Mg and five Al atoms. Both Mg–Mg bond lengths are 3.15 Å. There are a spread of Mg–Al bond distances ranging from 2.91–3.15 Å. Ta is bonded in a 10-coordinate geometry to seven Mg and six equivalent Al atoms. All Ta–Al bond lengths are 2.96 Å. There are three inequivalent Al sites. In the first Al site, Al is bonded in a 11-coordinate geometry to eight Mg and three Al atoms. There are one shorter (2.72 Å) and two longer (2.78 Å) Al–Al bond lengths. In the second Al site, Al is bonded in a 11-coordinate geometry to eight Mg and three Al atoms. Both Al–Al bond lengths are 2.73 Å. In the third Al site, Al is bonded in a distorted q6 geometry to seven Mg, one Ta, and three Al atoms. There are one shorter (2.63 Å) and one longer (2.67 Å) Al–Al bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg17Al11Sn by Materials Project

Mg17Al11Sn is gamma-brass-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are eleven inequivalent Mg sites. In the first Mg site, Mg is bonded in a 10-coordinate geometry to four Mg and six Al atoms. There are a spread of Mg–Mg bond distances ranging from 3.04–3.13 Å. There are a spread of Mg–Al bond distances ranging from 3.04–3.13 Å. In the second Mg site, Mg is bonded in a 12-coordinate geometry to seven Mg and five Al atoms. There are a spread of Mg–Mg bond distances ranging from 3.08–3.21 Å. There are a spread of Mg–Al bond distances ranging from 2.90–3.20 Å. In the third Mg site, Mg is bonded in a 9-coordinate geometry to four Mg, eleven Al, and one Sn atom. There are one shorter (3.09 Å) and two longer (3.21 Å) Mg–Mg bond lengths. There are a spread of Mg–Al bond distances ranging from 3.19–3.31 Å. The Mg–Sn bond length is 3.34 Å. In the fourth Mg site, Mg is bonded in a 10-coordinate geometry to four Mg and six Al atoms. Both Mg–Mg bond lengths are 3.10 Å. There are a spread of Mg–Al bond distances ranging from 3.08–3.10 Å. In the fifth Mg site, Mg is bonded in a 12-coordinate geometry to seven Mg, four Al, and one Sn atom. There are a spread of Mg–Mg bond distances ranging from 3.17–3.28 Å. There are two shorter (2.98 Å) and two longer (3.13 Å) Mg–Al bond lengths. The Mg–Sn bond length is 2.98 Å. In the sixth Mg site, Mg is bonded in a 4-coordinate geometry to seven Mg, three Al, and one Sn atom. There are a spread of Mg–Mg bond distances ranging from 3.13–3.23 Å. There are one shorter (2.92 Å) and two longer (2.96 Å) Mg–Al bond lengths. The Mg–Sn bond length is 3.22 Å. In the seventh Mg site, Mg is bonded in a 12-coordinate geometry to seven Mg and five Al atoms. There are a spread of Mg–Mg bond distances ranging from 3.10–3.19 Å. There are a spread of Mg–Al bond distances ranging from 2.92–3.22 Å. In the eighth Mg site, Mg is bonded in a 12-coordinate geometry to seven Mg, four Al, and one Sn atom. There are a spread of Mg–Mg bond distances ranging from 3.15–3.17 Å. There are a spread of Mg–Al bond distances ranging from 2.92–3.16 Å. The Mg–Sn bond length is 3.06 Å. In the ninth Mg site, Mg is bonded in a 10-coordinate geometry to four Mg, five Al, and one Sn atom. There are one shorter (3.03 Å) and one longer (3.06 Å) Mg–Mg bond lengths. There are a spread of Mg–Al bond distances ranging from 3.09–3.20 Å. The Mg–Sn bond length is 3.19 Å. In the tenth Mg site, Mg is bonded in a 12-coordinate geometry to seven Mg and five Al atoms. The Mg–Mg bond length is 3.14 Å. There are a spread of Mg–Al bond distances ranging from 2.89–3.24 Å. In the eleventh Mg site, Mg is bonded in a 12-coordinate geometry to seven Mg and five Al atoms. There are a spread of Mg–Al bond distances ranging from 2.93–3.22 Å. There are six inequivalent Al sites. In the first Al site, Al is bonded in a 11-coordinate geometry to six Mg, two equivalent Al, and one Sn atom. Both Al–Al bond lengths are 2.73 Å. The Al–Sn bond length is 2.82 Å. In the second Al site, Al is bonded in a 11-coordinate geometry to eight Mg and three Al atoms. There are a spread of Al–Al bond distances ranging from 2.71–2.77 Å. In the third Al site, Al is bonded in a distorted q6 geometry to eight Mg and three Al atoms. There are one shorter (2.69 Å) and one longer (2.79 Å) Al–Al bond lengths. In the fourth Al site, Al is bonded in a 11-coordinate geometry to eight Mg, two Al, and one Sn atom. There are one shorter (2.69 Å) and one longer (2.82 Å) Al–Al bond lengths. The Al–Sn bond length is 2.90 Å. In the fifth Al site, Al is bonded in a 11-coordinate geometry to eight Mg and three Al atoms. The Al–Al bond length is 2.75 Å. In the sixth Al site, Al is bonded in a 11-coordinate geometry to eight Mg and three Al atoms. Sn is bonded in a 11-coordinate geometry to eight Mg and three Al atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg16Al13 by Materials Project

Mg16Al13 is gamma-brass-like structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are five inequivalent Mg sites. In the first Mg site, Mg is bonded in a 1-coordinate geometry to three equivalent Mg and thirteen Al atoms. All Mg–Mg bond lengths are 3.17 Å. There are a spread of Mg–Al bond distances ranging from 3.03–3.23 Å. In the second Mg site, Mg is bonded in a 10-coordinate geometry to four Mg and six Al atoms. There are two shorter (3.02 Å) and one longer (3.03 Å) Mg–Mg bond lengths. There are a spread of Mg–Al bond distances ranging from 3.09–3.12 Å. In the third Mg site, Mg is bonded in a 12-coordinate geometry to seven Mg and five Al atoms. There are a spread of Mg–Mg bond distances ranging from 3.11–3.17 Å. There are a spread of Mg–Al bond distances ranging from 2.88–3.17 Å. In the fourth Mg site, Mg is bonded in a 6-coordinate geometry to six Mg and six Al atoms. Both Mg–Mg bond lengths are 3.15 Å. There are a spread of Mg–Al bond distances ranging from 2.91–3.11 Å. In the fifth Mg site, Mg is bonded in a 12-coordinate geometry to seven Mg and five Al atoms. There are a spread of Mg–Al bond distances ranging from 2.86–3.18 Å. There are four inequivalent Al sites. In the first Al site, Al is bonded in a 11-coordinate geometry to seven Mg and four Al atoms. There are a spread of Al–Al bond distances ranging from 2.70–3.06 Å. In the second Al site, Al is bonded in a 11-coordinate geometry to eight Mg and three Al atoms. The Al–Al bond length is 2.69 Å. In the third Al site, Al is bonded in a 4-coordinate geometry to four Mg and six equivalent Al atoms. In the fourth Al site, Al is bonded in a 11-coordinate geometry to eight Mg and three Al atoms. Both Al–Al bond lengths are 2.76 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li8Ag5 by Materials Project

Ag5Li8 is gamma-brass structured and crystallizes in the cubic I-43m space group. The structure is three-dimensional. there are two inequivalent Li sites. In the first Li site, Li is bonded in a 11-coordinate geometry to five Li and six Ag atoms. All Li–Li bond lengths are 2.84 Å. There are a spread of Li–Ag bond distances ranging from 2.74–3.07 Å. In the second Li site, Li is bonded in a 6-coordinate geometry to three equivalent Li and six Ag atoms. There are three shorter (2.77 Å) and three longer (2.87 Å) Li–Ag bond lengths. There are two inequivalent Ag sites. In the first Ag site, Ag is bonded in a 9-coordinate geometry to nine Li and three equivalent Ag atoms. All Ag–Ag bond lengths are 2.92 Å. In the second Ag site, Ag is bonded in a 4-coordinate geometry to ten Li and three Ag atoms. The Ag–Ag bond length is 2.82 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg16Al12Pb by Materials Project

Mg16Al12Pb is gamma-brass-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are five inequivalent Mg sites. In the first Mg site, Mg is bonded in a 10-coordinate geometry to four Mg and six Al atoms. There are a spread of Mg–Mg bond distances ranging from 3.06–3.16 Å. There are a spread of Mg–Al bond distances ranging from 3.09–3.12 Å. In the second Mg site, Mg is bonded in a 12-coordinate geometry to six Mg, five Al, and one Pb atom. There are a spread of Mg–Mg bond distances ranging from 3.15–3.18 Å. There are a spread of Mg–Al bond distances ranging from 2.91–3.27 Å. The Mg–Pb bond length is 3.11 Å. In the third Mg site, Mg is bonded in a 3-coordinate geometry to seven Mg, five Al, and one Pb atom. There are two shorter (3.15 Å) and two longer (3.19 Å) Mg–Mg bond lengths. There are a spread of Mg–Al bond distances ranging from 2.96–3.15 Å. The Mg–Pb bond length is 3.58 Å. In the fourth Mg site, Mg is bonded in a 1-coordinate geometry to three equivalent Mg, twelve Al, and one Pb atom. There are a spread of Mg–Al bond distances ranging from 3.18–3.27 Å. The Mg–Pb bond length is 3.15 Å. In the fifth Mg site, Mg is bonded in a 12-coordinate geometry to seven Mg and five Al atoms. Both Mg–Mg bond lengths are 3.21 Å. There are a spread of Mg–Al bond distances ranging from 2.89–3.19 Å. There are three inequivalent Al sites. In the first Al site, Al is bonded in a 11-coordinate geometry to eight Mg and three Al atoms. There are one shorter (2.70 Å) and two longer (2.75 Å) Al–Al bond lengths. In the second Al site, Al is bonded in a distorted q6 geometry to eight Mg and three Al atoms. Both Al–Al bond lengths are 2.80 Å. In the third Al site, Al is bonded in a 11-coordinate geometry to seven Mg, three Al, and one Pb atom. There are one shorter (2.76 Å) and one longer (2.85 Å) Al–Al bond lengths. The Al–Pb bond length is 3.16 Å. Pb is bonded in a 10-coordinate geometry to seven Mg and six equivalent Al atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg16PaAl12 by Materials Project

Mg16PaAl12 is gamma-brass-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are five inequivalent Mg sites. In the first Mg site, Mg is bonded in a 10-coordinate geometry to three equivalent Mg, one Pa, and twelve Al atoms. All Mg–Mg bond lengths are 3.18 Å. The Mg–Pa bond length is 3.29 Å. There are a spread of Mg–Al bond distances ranging from 3.16–3.24 Å. In the second Mg site, Mg is bonded in a 3-coordinate geometry to one Pa and five Al atoms. The Mg–Pa bond length is 3.61 Å. There are a spread of Mg–Al bond distances ranging from 2.85–3.23 Å. In the third Mg site, Mg is bonded in a 11-coordinate geometry to one Mg and six Al atoms. There are a spread of Mg–Al bond distances ranging from 3.05–3.13 Å. In the fourth Mg site, Mg is bonded in a 6-coordinate geometry to one Pa and five Al atoms. The Mg–Pa bond length is 3.14 Å. There are a spread of Mg–Al bond distances ranging from 2.81–3.11 Å. In the fifth Mg site, Mg is bonded in a 3-coordinate geometry to four Al atoms. There are a spread of Mg–Al bond distances ranging from 2.97–3.20 Å. Pa is bonded in a 3-coordinate geometry to seven Mg and nine Al atoms. There are three shorter (3.19 Å) and six longer (3.20 Å) Pa–Al bond lengths. There are three inequivalent Al sites. In the first Al site, Al is bonded in a 12-coordinate geometry to six Mg, one Pa, and three Al atoms. There are one shorter (2.66 Å) and two longer (2.75 Å) Al–Al bond lengths. In the second Al site, Al is bonded in a 11-coordinate geometry to eight Mg and three Al atoms. Both Al–Al bond lengths are 2.76 Å. In the third Al site, Al is bonded in a distorted q6 geometry to seven Mg, one Pa, and three Al atoms. There are one shorter (2.72 Å) and one longer (2.77 Å) Al–Al bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Al8V5 by Materials Project

Al8V5 is gamma-brass structured and crystallizes in the cubic I-43m space group. The structure is three-dimensional. there are two inequivalent V sites. In the first V site, V is bonded in a 4-coordinate geometry to three V and ten Al atoms. There are two shorter (2.76 Å) and one longer (2.83 Å) V–V bond lengths. There are a spread of V–Al bond distances ranging from 2.60–2.95 Å. In the second V site, V is bonded in a 12-coordinate geometry to three equivalent V and nine Al atoms. There are a spread of V–Al bond distances ranging from 2.62–2.78 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded in a 12-coordinate geometry to six V and six Al atoms. There are three shorter (2.81 Å) and three longer (2.90 Å) Al–Al bond lengths. In the second Al site, Al is bonded in a 11-coordinate geometry to six V and five Al atoms. All Al–Al bond lengths are 2.69 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tb(Mg4Al3)4 by Materials Project

Tb(Mg4Al3)4 is gamma-brass-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are five inequivalent Mg sites. In the first Mg site, Mg is bonded in a 3-coordinate geometry to five Mg, one Tb, and five Al atoms. There are a spread of Mg–Mg bond distances ranging from 3.06–3.18 Å. The Mg–Tb bond length is 3.59 Å. There are a spread of Mg–Al bond distances ranging from 2.88–3.22 Å. In the second Mg site, Mg is bonded in a 10-coordinate geometry to three equivalent Mg, one Tb, and twelve Al atoms. All Mg–Mg bond lengths are 3.16 Å. The Mg–Tb bond length is 3.32 Å. There are a spread of Mg–Al bond distances ranging from 3.14–3.25 Å. In the third Mg site, Mg is bonded in a 11-coordinate geometry to five Mg and six Al atoms. There are two shorter (3.05 Å) and one longer (3.37 Å) Mg–Mg bond lengths. There are a spread of Mg–Al bond distances ranging from 3.05–3.13 Å. In the fourth Mg site, Mg is bonded in a 6-coordinate geometry to five Mg, one Tb, and five Al atoms. There are two shorter (3.12 Å) and two longer (3.14 Å) Mg–Mg bond lengths. The Mg–Tb bond length is 3.12 Å. There are a spread of Mg–Al bond distances ranging from 2.81–3.16 Å. In the fifth Mg site, Mg is bonded in a 12-coordinate geometry to seven Mg and five Al atoms. Both Mg–Mg bond lengths are 3.05 Å. There are a spread of Mg–Al bond distances ranging from 2.96–3.32 Å. Tb is bonded in a 12-coordinate geometry to seven Mg and nine Al atoms. All Tb–Al bond lengths are 3.22 Å. There are three inequivalent Al sites. In the first Al site, Al is bonded in a 11-coordinate geometry to eight Mg and three Al atoms. There are one shorter (2.68 Å) and two longer (2.75 Å) Al–Al bond lengths. In the second Al site, Al is bonded in a 12-coordinate geometry to eight Mg, one Tb, and three Al atoms. Both Al–Al bond lengths are 2.75 Å. In the third Al site, Al is bonded in a distorted q6 geometry to seven Mg, one Tb, and three Al atoms. There are one shorter (2.72 Å) and one longer (2.78 Å) Al–Al bond lengths.

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