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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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cd8Au5 by Materials Project

Au5Cd8 is gamma-brass structured and crystallizes in the cubic I-43m space group. The structure is three-dimensional. there are two inequivalent Au sites. In the first Au site, Au is bonded in a 9-coordinate geometry to three equivalent Au and nine Cd atoms. All Au–Au bond lengths are 3.12 Å. There are a spread of Au–Cd bond distances ranging from 2.93–3.01 Å. In the second Au site, Au is bonded in a 4-coordinate geometry to three Au and ten Cd atoms. The Au–Au bond length is 2.88 Å. There are a spread of Au–Cd bond distances ranging from 2.88–3.24 Å. There are two inequivalent Cd sites. In the first Cd site, Cd is bonded in a distorted hexagonal planar geometry to six Au and three equivalent Cd atoms. All Cd–Cd bond lengths are 3.02 Å. In the second Cd site, Cd is bonded in a 11-coordinate geometry to six Au and five Cd atoms. All Cd–Cd bond lengths are 3.02 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg16Al12In by Materials Project

Mg16InAl12 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 11-coordinate geometry to four Mg, one In, and six Al atoms. There are a spread of Mg–Mg bond distances ranging from 3.04–3.15 Å. The Mg–In bond length is 3.50 Å. There are a spread of Mg–Al bond distances ranging from 3.07–3.13 Å. In the second Mg site, Mg is bonded in a 1-coordinate geometry to three Mg, one In, and six Al atoms. There are two shorter (3.07 Å) and one longer (3.11 Å) Mg–Mg bond lengths. The Mg–In bond length is 3.07 Å. 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 3.13–3.19 Å. There are a spread of Mg–Al bond distances ranging from 2.92–3.16 Å. In the fourth Mg site, Mg is bonded in a 12-coordinate geometry to four Mg and twelve Al atoms. Both Mg–Mg bond lengths are 3.19 Å. There are a spread of Mg–Al bond distances ranging from 3.16–3.24 Å. In the fifth Mg site, Mg is bonded in a 12-coordinate geometry to six Mg, one In, and five Al atoms. There are a spread of Mg–Mg bond distances ranging from 3.06–3.22 Å. The Mg–In bond length is 3.16 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 seven Mg and five Al atoms. There are three shorter (3.14 Å) and one longer (3.17 Å) Mg–Mg bond lengths. There are a spread of Mg–Al bond distances ranging from 2.91–3.19 Å. In the seventh Mg site, Mg is bonded in a 12-coordinate geometry to six Mg, one In, and five Al atoms. There are one shorter (3.15 Å) and two longer (3.17 Å) Mg–Mg bond lengths. The Mg–In bond length is 3.15 Å. There are a spread of Mg–Al bond distances ranging from 2.90–3.22 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 3.09–3.15 Å. In the ninth Mg site, Mg is bonded in a 12-coordinate geometry to six Mg, one In, and five Al atoms. The Mg–Mg bond length is 3.13 Å. The Mg–In bond length is 3.15 Å. There are a spread of Mg–Al bond distances ranging from 2.93–3.21 Å. In the tenth 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 2.91–3.14 Å. In is bonded in a 10-coordinate geometry to eight Mg and five Al atoms. There are a spread of In–Al bond distances ranging from 2.94–3.31 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 (2.75 Å) Al–Al bond lengths. In the second Al site, Al is bonded in a distorted q6 geometry to seven Mg, one In, and three Al atoms. Both Al–Al bond lengths are 2.73 Å. In the third Al site, Al is bonded in a 11-coordinate geometry to seven Mg, one In, and three Al atoms. There are a spread of Al–Al bond distances ranging from 2.73–2.76 Å. In the fourth Al site, Al is bonded in a 11-coordinate geometry to seven Mg, one In, and three Al atoms. There are one shorter (2.68 Å) and one longer (2.80 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 2.76 Å. 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 2.72 Å. In the seventh Al site, Al is bonded in a 11-coordinate geometry to eight Mg and three Al atoms. The Al–Al bond length is 2.78 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on V6Ga7 by Materials Project

V6Ga7 is gamma-brass-like structured and crystallizes in the orthorhombic Fmm2 space group. The structure is three-dimensional. there are six 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 2.69–2.82 Å. There are a spread of V–Ga bond distances ranging from 2.59–2.70 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 2.61–2.81 Å. There are a spread of V–Ga bond distances ranging from 2.59–2.75 Å. In the third V site, V is bonded in a 2-coordinate geometry to five V and eight Ga atoms. There are two shorter (2.63 Å) and one longer (2.67 Å) V–V bond lengths. There are a spread of V–Ga bond distances ranging from 2.64–2.99 Å. In the fourth V site, V is bonded in a 3-coordinate geometry to four V and nine Ga atoms. There are one shorter (2.62 Å) and one longer (2.64 Å) V–V bond lengths. There are a spread of V–Ga bond distances ranging from 2.62–2.94 Å. In the fifth V site, V is bonded in a 11-coordinate geometry to three V and ten Ga atoms. There are a spread of V–Ga bond distances ranging from 2.65–2.90 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 2.77 Å. There are a spread of V–Ga bond distances ranging from 2.69–2.73 Å. There are five inequivalent Ga sites. In the first Ga site, Ga is bonded in a 11-coordinate geometry to seven V and four Ga atoms. There are two shorter (2.70 Å) and two longer (2.74 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a 11-coordinate geometry to seven V and four Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.69–2.74 Å. In the third Ga site, Ga is bonded in a 11-coordinate geometry to six V and five Ga atoms. There are two shorter (2.68 Å) and one longer (2.80 Å) Ga–Ga bond lengths. In the fourth Ga site, Ga is bonded in a 11-coordinate geometry to six V and five Ga atoms. The Ga–Ga bond length is 2.81 Å. In the fifth Ga site, Ga is bonded in a 12-coordinate geometry to eight V and four Ga atoms. The Ga–Ga bond length is 2.64 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zn9Fe4 by Materials Project

Fe4Zn9 is gamma-brass-like structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are six inequivalent Fe sites. In the first Fe site, Fe is bonded in a 2-coordinate geometry to three Fe and ten Zn atoms. There are a spread of Fe–Fe bond distances ranging from 2.53–2.68 Å. There are a spread of Fe–Zn bond distances ranging from 2.59–2.91 Å. In the second Fe site, Fe is bonded in a 11-coordinate geometry to two Fe and eleven Zn atoms. There are one shorter (2.51 Å) and one longer (2.53 Å) Fe–Fe bond lengths. There are a spread of Fe–Zn bond distances ranging from 2.64–2.96 Å. In the third Fe site, Fe is bonded in a 2-coordinate geometry to three Fe and ten Zn atoms. Both Fe–Fe bond lengths are 2.56 Å. There are a spread of Fe–Zn bond distances ranging from 2.57–2.88 Å. In the fourth Fe site, Fe is bonded in a 12-coordinate geometry to six Fe and six Zn atoms. There are one shorter (2.65 Å) and two longer (2.68 Å) Fe–Fe bond lengths. There are five shorter (2.62 Å) and one longer (2.67 Å) Fe–Zn bond lengths. In the fifth Fe site, Fe is bonded in a 12-coordinate geometry to five Fe and seven Zn atoms. There are one shorter (2.60 Å) and one longer (2.64 Å) Fe–Fe bond lengths. There are a spread of Fe–Zn bond distances ranging from 2.57–2.75 Å. In the sixth Fe site, Fe is bonded in a 12-coordinate geometry to four Fe and eight Zn atoms. There are a spread of Fe–Zn bond distances ranging from 2.54–2.85 Å. There are eleven inequivalent Zn sites. In the first Zn site, Zn is bonded in a 11-coordinate geometry to four Fe and seven Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.56–2.69 Å. In the second Zn site, Zn is bonded in a 11-coordinate geometry to five Fe and six Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.56–2.65 Å. In the third Zn site, Zn is bonded in a 11-coordinate geometry to three Fe and eight Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.56–2.88 Å. In the fourth Zn site, Zn is bonded in a 11-coordinate geometry to four Fe and seven Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.58–2.98 Å. In the fifth Zn site, Zn is bonded in a 11-coordinate geometry to four Fe and seven Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.55–2.88 Å. In the sixth Zn site, Zn is bonded in a 11-coordinate geometry to three Fe and eight Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.57–2.87 Å. In the seventh Zn site, Zn is bonded in a 1-coordinate geometry to three Fe and eight Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.59–2.89 Å. In the eighth Zn site, Zn is bonded in a 12-coordinate geometry to four Fe and eight Zn atoms. Both Zn–Zn bond lengths are 2.75 Å. In the ninth Zn site, Zn is bonded in a 12-coordinate geometry to five Fe and seven Zn atoms. The Zn–Zn bond length is 2.76 Å. In the tenth Zn site, Zn is bonded in a 12-coordinate geometry to six Fe and six Zn atoms. In the eleventh Zn site, Zn is bonded in a 5-coordinate geometry to three Fe and ten Zn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy(Mg4Al3)4 by Materials Project

Dy(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 11-coordinate geometry to five Mg and six Al atoms. There are a spread of Mg–Mg bond distances ranging from 3.05–3.36 Å. There are a spread of Mg–Al bond distances ranging from 3.05–3.13 Å. In the second Mg site, Mg is bonded in a 3-coordinate geometry to seven Mg, one Dy, and five Al atoms. There are a spread of Mg–Mg bond distances ranging from 3.16–3.29 Å. The Mg–Dy bond length is 3.59 Å. There are a spread of Mg–Al bond distances ranging from 2.88–3.22 Å. In the third Mg site, Mg is bonded in a 9-coordinate geometry to three equivalent Mg, one Dy, and twelve Al atoms. The Mg–Dy bond length is 3.31 Å. There are a spread of Mg–Al bond distances ranging from 3.14–3.25 Å. In the fourth Mg site, Mg is bonded in a 1-coordinate geometry to seven Mg, one Dy, and five Al atoms. There are two shorter (3.12 Å) and two longer (3.15 Å) Mg–Mg bond lengths. The Mg–Dy bond length is 3.12 Å. There are a spread of Mg–Al bond distances ranging from 2.81–3.15 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 3.04 Å. There are a spread of Mg–Al bond distances ranging from 2.96–3.33 Å. Dy is bonded in a 12-coordinate geometry to seven Mg and nine Al atoms. There are six shorter (3.21 Å) and three longer (3.22 Å) Dy–Al bond lengths. There are three inequivalent Al sites. In the first Al site, Al is bonded in a 12-coordinate geometry to eight Mg, one Dy, and three Al atoms. There are one shorter (2.68 Å) and two longer (2.74 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 2.75 Å. In the third Al site, Al is bonded in a distorted q6 geometry to seven Mg, one Dy, and three Al atoms. There are one shorter (2.72 Å) and one longer (2.78 Å) Al–Al bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg16Al12Pb by Materials Project

Mg16Al12Pb is gamma-brass-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are sixteen inequivalent Mg sites. In the first Mg site, Mg is bonded in a 1-coordinate geometry to four Mg and twelve Al atoms. There are a spread of Mg–Mg bond distances ranging from 3.12–3.19 Å. There are a spread of Mg–Al bond distances ranging from 3.03–3.29 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 3.06–3.19 Å. There are a spread of Mg–Al bond distances ranging from 2.92–3.17 Å. In the third Mg site, Mg is bonded in a 1-coordinate geometry to three Mg, six Al, and one Pb atom. There are one shorter (3.07 Å) and one longer (3.09 Å) Mg–Mg bond lengths. There are a spread of Mg–Al bond distances ranging from 3.02–3.10 Å. The Mg–Pb bond length is 3.12 Å. In the fourth Mg site, Mg is bonded in a 11-coordinate geometry to four Mg, six Al, and one Pb atom. There are one shorter (3.06 Å) and one longer (3.09 Å) Mg–Mg bond lengths. There are a spread of Mg–Al bond distances ranging from 3.09–3.15 Å. The Mg–Pb bond length is 3.59 Å. In the fifth Mg site, Mg is bonded in a 5-coordinate geometry to five Mg, four Al, and one Pb atom. There are a spread of Mg–Mg bond distances ranging from 3.06–3.22 Å. There are a spread of Mg–Al bond distances ranging from 2.94–3.08 Å. The Mg–Pb bond length is 3.20 Å. In the sixth 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 3.12–3.19 Å. There are a spread of Mg–Al bond distances ranging from 2.92–3.27 Å. In the seventh Mg site, Mg is bonded in a 4-coordinate geometry to five Mg, five Al, and one Pb atom. There are a spread of Mg–Mg bond distances ranging from 3.13–3.22 Å. There are a spread of Mg–Al bond distances ranging from 2.91–3.25 Å. The Mg–Pb bond length is 3.18 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 (3.09 Å) Mg–Mg bond lengths. There are a spread of Mg–Al bond distances ranging from 3.04–3.17 Å. In the ninth 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 3.07–3.13 Å. There are a spread of Mg–Al bond distances ranging from 3.00–3.19 Å. The Mg–Pb bond length is 3.15 Å. In the tenth 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 3.07–3.20 Å. There are a spread of Mg–Al bond distances ranging from 2.93–3.17 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–Mg bond distances ranging from 3.13–3.22 Å. There are a spread of Mg–Al bond distances ranging from 2.93–3.17 Å. In the twelfth 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 3.12–3.19 Å. There are a spread of Mg–Al bond distances ranging from 2.99–3.20 Å. The Mg–Pb bond length is 3.15 Å. In the thirteenth Mg site, Mg is bonded in a 10-coordinate geometry to five Mg and six Al atoms. There are one shorter (3.05 Å) and one longer (3.48 Å) Mg–Mg bond lengths. There are a spread of Mg–Al bond distances ranging from 3.03–3.17 Å. In the fourteenth Mg site, Mg is bonded in a 4-coordinate geometry to seven Mg, five Al, and one Pb atom. The Mg–Mg bond length is 3.33 Å. There are a spread of Mg–Al bond distances ranging from 2.92–3.24 Å. The Mg–Pb bond length is 3.19 Å. In the fifteenth 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 2.93–3.25 Å. In the sixteenth Mg site, Mg is bonded in a 5-coordinate geometry to six Mg, four Al, and one Pb atom. There are a spread of Mg–Al bond distances ranging from 2.94–3.10 Å. The Mg–Pb bond length is 3.19 Å. There are twelve inequivalent Al sites. In the first Al site, Al is bonded in a 9-coordinate geometry to five Mg, three Al, and one Pb atom. There are a spread of Al–Al bond distances ranging from 2.69–2.74 Å. The Al–Pb bond length is 3.01 Å. In the second Al site, Al is bonded in a 11-coordinate geometry to eight Mg and three Al atoms. There are one shorter (2.74 Å) and one longer (2.75 Å) Al–Al bond lengths. In the third Al site, Al is bonded in a 11-coordinate geometry to seven Mg, three Al, and one Pb atom. There are a spread of Al–Al bond distances ranging from 2.72–2.75 Å. The Al–Pb bond length is 3.41 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 (2.69 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 seven Mg, three Al, and one Pb atom. There are one shorter (2.68 Å) and one longer (2.83 Å) Al–Al bond lengths. The Al–Pb bond length is 3.08 Å. 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 2.80 Å. In the seventh Al site, Al is bonded in a 11-coordinate geometry to eight Mg and three Al atoms. In the eighth 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 2.70–2.81 Å. In the ninth 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 (2.73 Å) Al–Al bond lengths. In the tenth Al site, Al is bonded in a 11-coordinate geometry to seven Mg, three Al, and one Pb atom. The Al–Pb bond length is 3.09 Å. In the eleventh Al site, Al is bonded in a 11-coordinate geometry to eight Mg and three Al atoms. In the twelfth Al site, Al is bonded in a 10-coordinate geometry to seven Mg, three Al, and one Pb atom. The Al–Pb bond length is 3.41 Å. Pb is bonded in a 10-coordinate geometry to eight Mg and five Al atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg17Al11Zn by Materials Project

Mg17ZnAl11 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 three shorter (3.04 Å) and one longer (3.15 Å) Mg–Mg bond lengths. There are four shorter (3.09 Å) and two longer (3.10 Å) Mg–Al bond lengths. In the second Mg site, Mg is bonded in a 12-coordinate geometry to seven Mg and five Al atoms. There are two shorter (3.13 Å) and four longer (3.15 Å) Mg–Mg bond lengths. There are a spread of Mg–Al bond distances ranging from 2.90–3.17 Å. In the third Mg site, Mg is bonded in a 12-coordinate geometry to four Mg, one Zn, and eleven Al atoms. There are two shorter (3.13 Å) and one longer (3.15 Å) Mg–Mg bond lengths. The Mg–Zn bond length is 3.19 Å. There are a spread of Mg–Al bond distances ranging from 3.18–3.20 Å. In the fourth Mg site, Mg is bonded in a 12-coordinate geometry to seven Mg, one Zn, and four Al atoms. There are a spread of Mg–Mg bond distances ranging from 3.06–3.16 Å. The Mg–Zn bond length is 2.86 Å. There are two shorter (2.99 Å) and two longer (3.18 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 four shorter (3.09 Å) and two longer (3.11 Å) Mg–Al bond lengths. In the sixth Mg site, Mg is bonded in a 12-coordinate geometry to seven Mg, one Zn, and four Al atoms. There are a spread of Mg–Mg bond distances ranging from 3.03–3.16 Å. The Mg–Zn bond length is 3.15 Å. There are a spread of Mg–Al bond distances ranging from 2.90–3.14 Å. In the seventh Mg site, Mg is bonded in a 12-coordinate geometry to seven Mg, one Zn, and four Al atoms. There are a spread of Mg–Mg bond distances ranging from 3.13–3.16 Å. The Mg–Zn bond length is 2.95 Å. There are a spread of Mg–Al bond distances ranging from 2.91–3.19 Å. In the eighth Mg site, Mg is bonded in a 12-coordinate geometry to seven Mg and five Al atoms. There are one shorter (3.12 Å) and two longer (3.16 Å) Mg–Mg bond lengths. There are a spread of Mg–Al bond distances ranging from 2.90–3.18 Å. In the ninth Mg site, Mg is bonded in a 10-coordinate geometry to four Mg, one Zn, and five Al atoms. There are one shorter (3.04 Å) and one longer (3.05 Å) Mg–Mg bond lengths. The Mg–Zn bond length is 3.09 Å. There are a spread of Mg–Al bond distances ranging from 3.07–3.10 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 3.13 Å. There are a spread of Mg–Al bond distances ranging from 2.91–3.17 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 2.90–3.17 Å. Zn is bonded in a 11-coordinate geometry to eight Mg and three Al atoms. There are one shorter (2.66 Å) and two longer (2.74 Å) Zn–Al bond lengths. There are six inequivalent Al sites. In the first Al site, Al is bonded in a distorted q6 geometry to eight Mg, one Zn, and two equivalent Al atoms. Both Al–Al bond lengths are 2.77 Å. In the second 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 third Al site, Al is bonded in a 11-coordinate geometry to eight Mg, one Zn, and two Al atoms. There are one shorter (2.70 Å) and one longer (2.73 Å) Al–Al bond lengths. 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 2.76 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 Mg17Al11Ga by Materials Project

Mg17GaAl11 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 3.05–3.14 Å. All Mg–Al bond lengths are 3.10 Å. In the second Mg site, Mg is bonded in a 12-coordinate geometry to four Mg, one Ga, and eleven Al atoms. There are one shorter (3.14 Å) and two longer (3.15 Å) Mg–Mg bond lengths. The Mg–Ga bond length is 3.23 Å. There are eight shorter (3.20 Å) and three longer (3.21 Å) Mg–Al bond lengths. In the third 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 two longer (3.05 Å) Mg–Mg bond lengths. There are four shorter (3.09 Å) and two longer (3.10 Å) Mg–Al bond lengths. In the fourth Mg site, Mg is bonded in a 12-coordinate geometry to seven Mg and five Al atoms. There are two shorter (3.13 Å) and four longer (3.16 Å) Mg–Mg bond lengths. There are a spread of Mg–Al bond distances ranging from 2.89–3.18 Å. In the fifth Mg site, Mg is bonded in a 12-coordinate geometry to seven Mg, one Ga, and four Al atoms. There are a spread of Mg–Mg bond distances ranging from 3.14–3.16 Å. The Mg–Ga bond length is 2.86 Å. There are two shorter (2.98 Å) and two longer (3.17 Å) Mg–Al bond lengths. In the sixth Mg site, Mg is bonded in a 12-coordinate geometry to seven Mg, one Ga, and four Al atoms. There are a spread of Mg–Mg bond distances ranging from 3.05–3.16 Å. The Mg–Ga bond length is 3.17 Å. There are a spread of Mg–Al bond distances ranging from 2.89–3.17 Å. In the seventh Mg site, Mg is bonded in a 12-coordinate geometry to seven Mg, one Ga, and four Al atoms. There are a spread of Mg–Mg bond distances ranging from 3.14–3.16 Å. The Mg–Ga bond length is 2.96 Å. There are a spread of Mg–Al bond distances ranging from 2.90–3.18 Å. In the eighth Mg site, Mg is bonded in a 12-coordinate geometry to seven Mg and five Al atoms. There are one shorter (3.13 Å) and two longer (3.16 Å) Mg–Mg bond lengths. There are a spread of Mg–Al bond distances ranging from 2.89–3.18 Å. In the ninth Mg site, Mg is bonded in a 10-coordinate geometry to four Mg, one Ga, and five Al atoms. Both Mg–Mg bond lengths are 3.05 Å. The Mg–Ga bond length is 3.11 Å. All Mg–Al bond lengths are 3.10 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 3.13 Å. There are a spread of Mg–Al bond distances ranging from 2.90–3.18 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 2.90–3.17 Å. Ga is bonded in a 11-coordinate geometry to eight Mg and three Al atoms. There are one shorter (2.69 Å) and two longer (2.77 Å) Ga–Al bond lengths. There are six inequivalent Al sites. In the first Al site, Al is bonded in a 11-coordinate geometry to eight Mg, one Ga, and two equivalent Al atoms. Both Al–Al bond lengths are 2.77 Å. In the second 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 (2.76 Å) Al–Al bond lengths. In the third Al site, Al is bonded in a 11-coordinate geometry to eight Mg, one Ga, and two Al atoms. There are one shorter (2.70 Å) and one longer (2.75 Å) Al–Al bond lengths. 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 (2.76 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. The Al–Al bond length is 2.76 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 Ce(Mg4Al3)4 by Materials Project

Ce(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 10-coordinate geometry to three equivalent Mg, one Ce, and twelve Al atoms. All Mg–Mg bond lengths are 3.17 Å. The Mg–Ce bond length is 3.33 Å. There are a spread of Mg–Al bond distances ranging from 3.13–3.25 Å. In the second Mg site, Mg is bonded in a 3-coordinate geometry to seven Mg, one Ce, and five Al atoms. There are a spread of Mg–Mg bond distances ranging from 3.06–3.30 Å. The Mg–Ce bond length is 3.59 Å. There are a spread of Mg–Al bond distances ranging from 2.89–3.21 Å. In the third Mg site, Mg is bonded in a 1-coordinate geometry to seven Mg, one Ce, and five Al atoms. There are a spread of Mg–Mg bond distances ranging from 3.12–3.37 Å. The Mg–Ce bond length is 3.14 Å. There are a spread of Mg–Al bond distances ranging from 2.80–3.18 Å. In the fourth Mg site, Mg is bonded in a 11-coordinate geometry to five Mg and six Al atoms. Both Mg–Mg bond lengths are 3.06 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 seven Mg and five Al atoms. Both Mg–Mg bond lengths are 3.06 Å. There are a spread of Mg–Al bond distances ranging from 2.95–3.32 Å. Ce is bonded in a 12-coordinate geometry to seven Mg and nine Al atoms. There are six shorter (3.23 Å) and three longer (3.26 Å) Ce–Al bond lengths. There are three inequivalent Al sites. In the first Al site, Al is bonded in a 12-coordinate geometry to eight Mg, one Ce, and three Al atoms. There are one shorter (2.67 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 2.75 Å. In the third Al site, Al is bonded in a 11-coordinate geometry to seven Mg, one Ce, and three Al atoms. There are one shorter (2.72 Å) and one longer (2.81 Å) Al–Al bond lengths.

36 MATERIALS SCIENCE↗