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DOE OSTI2020

Materials Data on Ti4Ga3Ni2 by Materials Project

Ti4Ni2Ga3 is gamma-brass-derived structured and crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. there are three inequivalent Ti sites. In the first Ti site, Ti is bonded in a 11-coordinate geometry to three Ti, four equivalent Ni, and six equivalent Ga atoms. There are one shorter (2.69 Å) and two longer (2.82 Å) Ti–Ti bond lengths. All Ti–Ni bond lengths are 2.72 Å. There are two shorter (2.73 Å) and four longer (2.88 Å) Ti–Ga bond lengths. In the second Ti site, Ti is bonded in a 11-coordinate geometry to three Ti, four equivalent Ni, and six equivalent Ga atoms. The Ti–Ti bond length is 2.69 Å. All Ti–Ni bond lengths are 2.72 Å. There are two shorter (2.73 Å) and four longer (2.88 Å) Ti–Ga bond lengths. In the third Ti site, Ti is bonded in a 11-coordinate geometry to five Ti and six equivalent Ga atoms. Both Ti–Ti bond lengths are 2.82 Å. All Ti–Ga bond lengths are 2.70 Å. Ni is bonded in a 11-coordinate geometry to six Ti, two equivalent Ni, and three equivalent Ga atoms. There are one shorter (2.81 Å) and one longer (2.83 Å) Ni–Ni bond lengths. All Ni–Ga bond lengths are 2.52 Å. Ga is bonded to eight Ti, two equivalent Ni, and two equivalent Ga atoms to form a mixture of distorted edge, face, and corner-sharing GaTi8Ga2Ni2 cuboctahedra. Both Ga–Ga bond lengths are 2.82 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cd8Ag5 by Materials Project

Ag5Cd8 is gamma-brass structured and crystallizes in the cubic I-43m space group. The structure is three-dimensional. there are two inequivalent Ag sites. In the first Ag site, Ag is bonded in a 4-coordinate geometry to three Ag and ten Cd atoms. There are one shorter (2.90 Å) and two longer (3.11 Å) Ag–Ag bond lengths. There are a spread of Ag–Cd bond distances ranging from 2.91–3.25 Å. In the second Ag site, Ag is bonded in a 12-coordinate geometry to three equivalent Ag and nine Cd atoms. There are a spread of Ag–Cd bond distances ranging from 2.93–3.01 Å. There are two inequivalent Cd sites. In the first Cd site, Cd is bonded in a 11-coordinate geometry to six Ag and five Cd atoms. There are one shorter (3.02 Å) and four longer (3.03 Å) Cd–Cd bond lengths. In the second Cd site, Cd is bonded in a 12-coordinate geometry to six Ag and six Cd atoms. All Cd–Cd bond lengths are 3.13 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Al4Cu9 by Materials Project

Al4Cu9 is gamma-brass-like structured and crystallizes in the cubic P-43m space group. The structure is three-dimensional. there are six inequivalent Cu sites. In the first Cu site, Cu is bonded in a 12-coordinate geometry to six Cu and six Al atoms. There are three shorter (2.51 Å) and three longer (2.64 Å) Cu–Cu bond lengths. There are three shorter (2.59 Å) and three longer (2.60 Å) Cu–Al bond lengths. In the second Cu site, Cu is bonded in a 12-coordinate geometry to nine Cu and three equivalent Al atoms. There are a spread of Cu–Cu bond distances ranging from 2.53–2.61 Å. All Cu–Al bond lengths are 2.58 Å. In the third Cu site, Cu is bonded in a distorted trigonal planar geometry to nine Cu and three equivalent Al atoms. There are three shorter (2.57 Å) and three longer (2.66 Å) Cu–Cu bond lengths. All Cu–Al bond lengths are 2.46 Å. In the fourth Cu site, Cu is bonded in a 4-coordinate geometry to seven Cu and six Al atoms. There are one shorter (2.51 Å) and four longer (2.79 Å) Cu–Cu bond lengths. There are four shorter (2.53 Å) and two longer (2.81 Å) Cu–Al bond lengths. In the fifth Cu site, Cu is bonded in a 9-coordinate geometry to nine Cu and four equivalent Al atoms. There are a spread of Cu–Cu bond distances ranging from 2.47–2.73 Å. All Cu–Al bond lengths are 2.74 Å. In the sixth Cu site, Cu is bonded in a 5-coordinate geometry to six Cu and five Al atoms. There are a spread of Cu–Al bond distances ranging from 2.53–2.60 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded in a 9-coordinate geometry to nine Cu atoms. In the second Al site, Al is bonded in a 11-coordinate geometry to eleven Cu atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K17In41 by Materials Project

K17In41 is gamma-brass-like structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. there are three inequivalent K sites. In the first K site, K is bonded in a 3-coordinate geometry to three equivalent K and twelve In atoms. All K–K bond lengths are 4.04 Å. There are a spread of K–In bond distances ranging from 3.49–3.80 Å. In the second K site, K is bonded in a 6-coordinate geometry to four K and twelve In atoms. There are two shorter (3.68 Å) and one longer (4.30 Å) K–K bond lengths. There are a spread of K–In bond distances ranging from 3.72–4.17 Å. In the third K site, K is bonded in a 12-coordinate geometry to twelve equivalent In atoms. All K–In bond lengths are 3.58 Å. There are five inequivalent In sites. In the first In site, In is bonded in a distorted q6 geometry to five K and six In atoms. There are a spread of In–In bond distances ranging from 2.96–3.15 Å. In the second In site, In is bonded in a 11-coordinate geometry to five K and six In atoms. There are a spread of In–In bond distances ranging from 3.07–3.47 Å. In the third In site, In is bonded in a 11-coordinate geometry to five K and six In atoms. Both In–In bond lengths are 3.24 Å. In the fourth In site, In is bonded in a tetrahedral geometry to four equivalent In atoms. All In–In bond lengths are 3.43 Å. In the fifth In site, In is bonded in a 4-coordinate geometry to six equivalent K and seven In atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Co by Materials Project

Co is gamma-brass-derived structured and crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. there are eleven inequivalent Co sites. In the first Co site, Co is bonded in a 11-coordinate geometry to fourteen Co atoms. There are a spread of Co–Co bond distances ranging from 2.40–2.84 Å. In the second Co site, Co is bonded in a 11-coordinate geometry to eleven Co atoms. There are a spread of Co–Co bond distances ranging from 2.31–2.56 Å. In the third Co site, Co is bonded in a 12-coordinate geometry to eleven Co atoms. There are a spread of Co–Co bond distances ranging from 2.41–2.83 Å. In the fourth Co site, Co is bonded to twelve Co atoms to form a mixture of distorted face and corner-sharing CoCo12 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.42–2.62 Å. In the fifth Co site, Co is bonded in a 9-coordinate geometry to ten Co atoms. There are three shorter (2.49 Å) and one longer (3.01 Å) Co–Co bond lengths. In the sixth Co site, Co is bonded in a 11-coordinate geometry to eleven Co atoms. There are a spread of Co–Co bond distances ranging from 2.37–2.51 Å. In the seventh Co site, Co is bonded in a 10-coordinate geometry to thirteen Co atoms. There are a spread of Co–Co bond distances ranging from 2.49–2.65 Å. In the eighth Co site, Co is bonded in a 8-coordinate geometry to fourteen Co atoms. All Co–Co bond lengths are 2.68 Å. In the ninth Co site, Co is bonded in a 12-coordinate geometry to twelve Co atoms. There are one shorter (2.33 Å) and one longer (2.90 Å) Co–Co bond lengths. In the tenth Co site, Co is bonded in a 10-coordinate geometry to ten Co atoms. The Co–Co bond length is 2.85 Å. In the eleventh Co site, Co is bonded in a 6-coordinate geometry to fourteen Co atoms.

36 MATERIALS SCIENCE↗
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Materials Data on In4Au9 by Materials Project

Au9In4 is gamma-brass-like structured and crystallizes in the cubic P-43m space group. The structure is three-dimensional. there are six inequivalent Au1- sites. In the first Au1- site, Au1- is bonded in a 5-coordinate geometry to four Au1- and five In+2.25+ atoms. There are a spread of Au–Au bond distances ranging from 2.85–3.22 Å. There are a spread of Au–In bond distances ranging from 2.87–3.02 Å. In the second Au1- site, Au1- is bonded in a 4-coordinate geometry to seven Au1- and six In+2.25+ atoms. There are one shorter (2.80 Å) and two longer (3.08 Å) Au–Au bond lengths. There are a spread of Au–In bond distances ranging from 2.91–3.26 Å. In the third Au1- site, Au1- is bonded in a 7-coordinate geometry to nine Au1- and four equivalent In+2.25+ atoms. There are a spread of Au–Au bond distances ranging from 2.80–3.12 Å. All Au–In bond lengths are 3.18 Å. In the fourth Au1- site, Au1- is bonded in a 12-coordinate geometry to three equivalent Au1- and six In+2.25+ atoms. All Au–In bond lengths are 2.99 Å. In the fifth Au1- site, Au1- is bonded in a 3-coordinate geometry to three equivalent Au1- and three equivalent In+2.25+ atoms. All Au–In bond lengths are 2.94 Å. In the sixth Au1- site, Au1- is bonded in a distorted trigonal planar geometry to three equivalent Au1- and three equivalent In+2.25+ atoms. All Au–In bond lengths are 2.87 Å. There are two inequivalent In+2.25+ sites. In the first In+2.25+ site, In+2.25+ is bonded in a 9-coordinate geometry to nine Au1- atoms. In the second In+2.25+ site, In+2.25+ is bonded in a 11-coordinate geometry to eleven Au1- atoms.

36 MATERIALS SCIENCE↗
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Materials Data on In4Cu9 by Materials Project

Cu9In4 is gamma-brass-like structured and crystallizes in the cubic P-43m space group. The structure is three-dimensional. there are six inequivalent Cu sites. In the first Cu site, Cu is bonded in a 11-coordinate geometry to six Cu and five In atoms. There are a spread of Cu–Cu bond distances ranging from 2.54–2.98 Å. There are a spread of Cu–In bond distances ranging from 2.67–2.73 Å. In the second Cu site, Cu is bonded in a 4-coordinate geometry to seven Cu and six In atoms. There are one shorter (2.60 Å) and two longer (2.80 Å) Cu–Cu bond lengths. There are a spread of Cu–In bond distances ranging from 2.67–2.98 Å. In the third Cu site, Cu is bonded in a 2-coordinate geometry to nine Cu and four equivalent In atoms. There are a spread of Cu–Cu bond distances ranging from 2.63–2.80 Å. All Cu–In bond lengths are 2.89 Å. In the fourth Cu site, Cu is bonded in a 3-coordinate geometry to nine Cu and four In atoms. All Cu–Cu bond lengths are 2.63 Å. There are three shorter (2.61 Å) and one longer (3.24 Å) Cu–In bond lengths. In the fifth Cu site, Cu is bonded in a distorted q6 geometry to nine Cu and three equivalent In atoms. All Cu–Cu bond lengths are 2.55 Å. All Cu–In bond lengths are 2.79 Å. In the sixth Cu site, Cu is bonded to six Cu and six In atoms to form distorted face-sharing CuIn6Cu6 cuboctahedra. There are three shorter (2.73 Å) and three longer (2.77 Å) Cu–In bond lengths. There are two inequivalent In sites. In the first In site, In is bonded in a 11-coordinate geometry to eleven Cu atoms. In the second In site, In is bonded in a 9-coordinate geometry to ten Cu atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Mg17Al11Pd by Materials Project

Mg17PdAl11 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 12-coordinate geometry to seven Mg and five Al atoms. There are a spread of Mg–Mg bond distances ranging from 3.05–3.15 Å. There are a spread of Mg–Al bond distances ranging from 2.91–3.15 Å. In the second Mg site, Mg is bonded in a 1-coordinate geometry to five Mg, one Pd, and four Al atoms. There are a spread of Mg–Mg bond distances ranging from 3.04–3.16 Å. The Mg–Pd bond length is 2.82 Å. There are two shorter (2.98 Å) and two longer (3.22 Å) Mg–Al bond lengths. In the third Mg site, Mg is bonded in a 11-coordinate geometry to four Mg, one Pd, and six Al atoms. There are two shorter (3.01 Å) and one longer (3.17 Å) Mg–Mg bond lengths. The Mg–Pd bond length is 3.51 Å. There are a spread of Mg–Al bond distances ranging from 3.08–3.11 Å. In the fourth Mg site, Mg is bonded in a 1-coordinate geometry to four Mg, one Pd, and eleven Al atoms. There are two shorter (3.08 Å) and one longer (3.16 Å) Mg–Mg bond lengths. The Mg–Pd bond length is 3.09 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 10-coordinate geometry to four Mg and six Al atoms. Both Mg–Mg bond lengths are 3.02 Å. There are a spread of Mg–Al bond distances ranging from 3.06–3.15 Å. In the sixth Mg site, Mg is bonded in a 12-coordinate geometry to seven Mg, one Pd, and four Al atoms. There are a spread of Mg–Mg bond distances ranging from 3.00–3.19 Å. The Mg–Pd bond length is 3.12 Å. There are a spread of Mg–Al bond distances ranging from 2.90–3.04 Å. In the seventh Mg site, Mg is bonded in a 3-coordinate geometry to six Mg, one Pd, and four Al atoms. There are a spread of Mg–Mg bond distances ranging from 3.13–3.21 Å. The Mg–Pd bond length is 2.90 Å. There are a spread of Mg–Al bond distances ranging from 2.89–3.20 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 3.10–3.17 Å. There are a spread of Mg–Al bond distances ranging from 2.90–3.23 Å. In the ninth Mg site, Mg is bonded in a 1-coordinate geometry to four Mg, one Pd, and five Al atoms. There are one shorter (3.04 Å) and one longer (3.07 Å) Mg–Mg bond lengths. The Mg–Pd bond length is 3.00 Å. There are a spread of Mg–Al bond distances ranging from 3.01–3.11 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 3.11 Å. There are a spread of Mg–Al bond distances ranging from 2.89–3.18 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 2.91–3.17 Å. Pd is bonded in a 11-coordinate geometry to nine Mg and three Al atoms. There are one shorter (2.57 Å) and two longer (2.68 Å) Pd–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 Pd, 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 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, one Pd, and two Al atoms. Both Al–Al bond lengths are 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 (2.72 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 2.74 Å. In the sixth Al site, Al is bonded in a 11-coordinate geometry to eight Mg and three Al atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Mg17Al11Ag by Materials Project

Mg17AgAl11 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 3.04–3.15 Å. There are a spread of Mg–Al bond distances ranging from 3.08–3.11 Å. In the second Mg site, Mg is bonded in a 1-coordinate geometry to seven Mg, one Ag, and four Al atoms. There are a spread of Mg–Mg bond distances ranging from 3.11–3.15 Å. The Mg–Ag bond length is 2.86 Å. There are two shorter (2.99 Å) and two longer (3.19 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 a spread of Mg–Mg bond distances ranging from 3.04–3.17 Å. There are two shorter (3.08 Å) and four 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 (3.14 Å) Mg–Mg bond lengths. There are a spread of Mg–Al bond distances ranging from 2.90–3.19 Å. In the fifth Mg site, Mg is bonded in a 1-coordinate geometry to four Mg, one Ag, and eleven Al atoms. Both Mg–Mg bond lengths are 3.12 Å. The Mg–Ag bond length is 3.22 Å. There are a spread of Mg–Al bond distances ranging from 3.18–3.22 Å. In the sixth Mg site, Mg is bonded in a 12-coordinate geometry to seven Mg, one Ag, and four Al atoms. There are a spread of Mg–Mg bond distances ranging from 3.04–3.18 Å. The Mg–Ag bond length is 3.11 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 Ag, and four Al atoms. There are a spread of Mg–Mg bond distances ranging from 3.14–3.18 Å. The Mg–Ag bond length is 2.95 Å. There are a spread of Mg–Al bond distances ranging from 2.90–3.21 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 3.13–3.17 Å. There are a spread of Mg–Al bond distances ranging from 2.90–3.17 Å. In the ninth Mg site, Mg is bonded in a 10-coordinate geometry to four Mg, one Ag, and five Al atoms. There are one shorter (3.05 Å) and one longer (3.06 Å) Mg–Mg bond lengths. The Mg–Ag bond length is 3.08 Å. There are a spread of Mg–Al bond distances ranging from 3.08–3.11 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 3.14 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. Ag is bonded in a 11-coordinate geometry to eight Mg and three Al atoms. There are one shorter (2.68 Å) and two longer (2.79 Å) Ag–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 Ag, 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 a spread of Al–Al bond distances ranging from 2.69–2.76 Å. In the third Al site, Al is bonded in a 11-coordinate geometry to eight Mg, one Ag, and two Al atoms. There are one shorter (2.70 Å) and one longer (2.72 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 2.77 Å. In the sixth Al site, Al is bonded in a 11-coordinate geometry to eight Mg and three Al atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Li(Mg4Al3)4 by Materials Project

Li(Mg4Al3)4 is gamma-brass-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Li is bonded in a 12-coordinate geometry to seven Mg and five Al atoms. There are a spread of Li–Mg bond distances ranging from 2.98–3.14 Å. There are a spread of Li–Al bond distances ranging from 2.87–3.22 Å. 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 3.05–3.14 Å. There are a spread of Mg–Al bond distances ranging from 2.91–3.18 Å. In the second Mg site, Mg is bonded in a 1-coordinate geometry to one Li, three Mg, and six Al atoms. There are two shorter (3.05 Å) and one longer (3.18 Å) Mg–Mg bond lengths. There are a spread of Mg–Al bond distances ranging from 3.07–3.17 Å. In the third Mg site, Mg is bonded in a 12-coordinate geometry to four Mg and twelve Al atoms. There are two shorter (3.13 Å) and one longer (3.15 Å) Mg–Mg bond lengths. There are a spread of Mg–Al bond distances ranging from 3.18–3.22 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 3.03 Å. There are four shorter (3.08 Å) and two longer (3.09 Å) Mg–Al bond lengths. In the fifth Mg site, Mg is bonded in a 12-coordinate geometry to one Li, six Mg, and five Al atoms. There are a spread of Mg–Mg bond distances ranging from 3.05–3.19 Å. There are a spread of Mg–Al bond distances ranging from 2.88–3.15 Å. In the sixth Mg site, Mg is bonded in a 12-coordinate geometry to one Li, six Mg, and five Al atoms. There are a spread of Mg–Mg bond distances ranging from 3.12–3.18 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 a spread of Mg–Mg bond distances ranging from 3.13–3.17 Å. There are a spread of Mg–Al bond distances ranging from 2.90–3.19 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 (3.05 Å) Mg–Mg bond lengths. There are a spread of Mg–Al bond distances ranging from 3.07–3.12 Å. In the ninth Mg site, Mg is bonded in a 12-coordinate geometry to one Li, six 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 2.89–3.17 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 2.90–3.16 Å. There are seven 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 (2.70 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 one Li, seven Mg, and three Al atoms. There are a spread of Al–Al bond distances ranging from 2.69–2.76 Å. In the third Al site, Al is bonded in a 11-coordinate geometry to one Li, seven Mg, and three 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 a spread of Al–Al bond distances ranging from 2.69–2.76 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 one Li, seven Mg, and three Al atoms. In the seventh Al site, Al is bonded in a 11-coordinate geometry to eight Mg and three Al atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Nd(Mg4Al3)4 by Materials Project

Nd(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 five Mg and six Al atoms. There are a spread of Mg–Mg bond distances ranging from 3.06–3.40 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 seven Mg, one Nd, and five Al atoms. There are a spread of Mg–Mg bond distances ranging from 3.11–3.29 Å. The Mg–Nd bond length is 3.14 Å. There are a spread of Mg–Al bond distances ranging from 2.80–3.20 Å. In the third Mg site, Mg is bonded in a 10-coordinate geometry to three equivalent Mg, one Nd, and twelve Al atoms. The Mg–Nd bond length is 3.36 Å. There are three shorter (3.17 Å) and nine longer (3.24 Å) Mg–Al bond lengths. In the fourth Mg site, Mg is bonded in a 3-coordinate geometry to seven Mg, one Nd, and five Al atoms. There are two shorter (3.17 Å) and two longer (3.18 Å) Mg–Mg bond lengths. The Mg–Nd bond length is 3.59 Å. There are a spread of Mg–Al bond distances ranging from 2.89–3.19 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 3.09 Å. There are a spread of Mg–Al bond distances ranging from 2.94–3.29 Å. Nd is bonded in a 12-coordinate geometry to seven Mg and nine Al atoms. There are six shorter (3.25 Å) and three longer (3.28 Å) Nd–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 Nd, and three Al atoms. There are one shorter (2.67 Å) and two longer (2.79 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 2.77 Å. In the third Al site, Al is bonded in a 11-coordinate geometry to seven Mg, one Nd, and three Al atoms. There are one shorter (2.73 Å) and one longer (2.83 Å) Al–Al bond lengths.

36 MATERIALS SCIENCE↗
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Materials Data on Y(Mg4Al3)4 by Materials Project

Y(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 four Mg and six Al atoms. There are a spread of Mg–Mg bond distances ranging from 3.05–3.16 Å. There are a spread of Mg–Al bond distances ranging from 3.07–3.12 Å. In the second Mg site, Mg is bonded in a 3-coordinate geometry to five Mg, one Y, and five Al atoms. There are two shorter (3.16 Å) and two longer (3.18 Å) Mg–Mg bond lengths. The Mg–Y bond length is 3.59 Å. There are a spread of Mg–Al bond distances ranging from 2.87–3.20 Å. In the third Mg site, Mg is bonded in a 9-coordinate geometry to three equivalent Mg, one Y, and twelve Al atoms. The Mg–Y bond length is 3.32 Å. There are a spread of Mg–Al bond distances ranging from 3.19–3.24 Å. In the fourth Mg site, Mg is bonded in a 1-coordinate geometry to four equivalent Mg, one Y, and five Al atoms. There are two shorter (3.12 Å) and two longer (3.14 Å) Mg–Mg bond lengths. The Mg–Y bond length is 3.11 Å. There are a spread of Mg–Al bond distances ranging from 2.82–3.16 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 3.07 Å. There are a spread of Mg–Al bond distances ranging from 2.94–3.29 Å. Y is bonded in a 12-coordinate geometry to seven Mg and nine Al atoms. There are six shorter (3.22 Å) and three longer (3.25 Å) Y–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 Y, and three Al atoms. There are one shorter (2.68 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 2.77 Å. In the third Al site, Al is bonded in a distorted q6 geometry to seven Mg, one Y, and three Al atoms. There are one shorter (2.71 Å) and one longer (2.80 Å) Al–Al bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Th(Mg4Al3)4 by Materials Project

Th(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 four Mg and six Al atoms. There are a spread of Mg–Mg bond distances ranging from 3.06–3.40 Å. There are two shorter (3.08 Å) and four longer (3.12 Å) Mg–Al bond lengths. In the second Mg site, Mg is bonded in a 3-coordinate geometry to six Mg, one Th, and five Al atoms. There are four shorter (3.18 Å) and two longer (3.31 Å) Mg–Mg bond lengths. The Mg–Th bond length is 3.60 Å. There are a spread of Mg–Al bond distances ranging from 2.88–3.19 Å. In the third Mg site, Mg is bonded in a 1-coordinate geometry to seven Mg, one Th, and five Al atoms. There are two shorter (3.11 Å) and two longer (3.14 Å) Mg–Mg bond lengths. The Mg–Th bond length is 3.16 Å. There are a spread of Mg–Al bond distances ranging from 2.79–3.21 Å. In the fourth Mg site, Mg is bonded in a 12-coordinate geometry to three equivalent Mg, one Th, and twelve Al atoms. The Mg–Th bond length is 3.39 Å. There are a spread of Mg–Al bond distances ranging from 3.17–3.25 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 3.09 Å. There are a spread of Mg–Al bond distances ranging from 2.95–3.31 Å. Th is bonded in a 12-coordinate geometry to seven Mg and nine Al atoms. There are six shorter (3.25 Å) and three longer (3.26 Å) Th–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 (2.67 Å) and two longer (2.78 Å) Al–Al bond lengths. In the second Al site, Al is bonded in a 12-coordinate geometry to eight Mg, one Th, 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 Th, and three Al atoms. There are one shorter (2.72 Å) and one longer (2.82 Å) Al–Al bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ga4Cu9 by Materials Project

Cu9Ga4 is gamma-brass-like structured and crystallizes in the cubic P-43m space group. The structure is three-dimensional. there are six inequivalent Cu sites. In the first Cu site, Cu is bonded in a 9-coordinate geometry to nine Cu and four equivalent Ga atoms. There are a spread of Cu–Cu bond distances ranging from 2.49–2.76 Å. All Cu–Ga bond lengths are 2.75 Å. In the second Cu site, Cu is bonded in a 11-coordinate geometry to six Cu and five Ga atoms. There are a spread of Cu–Cu bond distances ranging from 2.52–2.79 Å. There are a spread of Cu–Ga bond distances ranging from 2.53–2.61 Å. In the third Cu site, Cu is bonded in a 12-coordinate geometry to six Cu and six Ga atoms. All Cu–Cu bond lengths are 2.67 Å. There are three shorter (2.57 Å) and three longer (2.62 Å) Cu–Ga bond lengths. In the fourth Cu site, Cu is bonded in a 12-coordinate geometry to nine Cu and three equivalent Ga atoms. There are three shorter (2.58 Å) and three longer (2.60 Å) Cu–Cu bond lengths. All Cu–Ga bond lengths are 2.59 Å. In the fifth Cu site, Cu is bonded in a 3-coordinate geometry to nine Cu and three equivalent Ga atoms. All Cu–Ga bond lengths are 2.48 Å. In the sixth Cu site, Cu is bonded in a 4-coordinate geometry to seven Cu and six Ga atoms. The Cu–Cu bond length is 2.51 Å. There are four shorter (2.54 Å) and two longer (2.83 Å) Cu–Ga bond lengths. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 9-coordinate geometry to nine Cu atoms. In the second Ga site, Ga is bonded in a 11-coordinate geometry to eleven Cu atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiMg17Al11 by Materials Project

LiMg17Al11 is gamma-brass-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Li is bonded in a 11-coordinate geometry to eight Mg and three Al atoms. There are a spread of Li–Mg bond distances ranging from 2.93–3.21 Å. There are one shorter (2.71 Å) and two longer (2.76 Å) Li–Al bond lengths. 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 (3.16 Å) Mg–Mg bond lengths. There are a spread of Mg–Al bond distances ranging from 3.06–3.13 Å. In the second Mg site, Mg is bonded in a 12-coordinate geometry to one Li, seven Mg, and four Al atoms. There are four shorter (3.14 Å) and two longer (3.15 Å) Mg–Mg bond lengths. There are two shorter (3.00 Å) and two longer (3.19 Å) Mg–Al bond lengths. In the third Mg site, Mg is bonded in a 12-coordinate geometry to one Li, four Mg, and eleven Al atoms. There are two shorter (3.11 Å) and one longer (3.20 Å) Mg–Mg bond lengths. There are a spread of Mg–Al bond distances ranging from 3.16–3.24 Å. In the fourth Mg site, Mg is bonded in a 10-coordinate geometry to four Mg and six Al atoms. There are two shorter (3.04 Å) and one longer (3.07 Å) Mg–Mg bond lengths. There are a spread of Mg–Al bond distances ranging from 3.08–3.11 Å. In the fifth Mg site, Mg is bonded in a 12-coordinate geometry to seven Mg and five Al atoms. There are two shorter (3.12 Å) and four longer (3.13 Å) Mg–Mg bond lengths. There are a spread of Mg–Al bond distances ranging from 2.91–3.21 Å. In the sixth Mg site, Mg is bonded in a 12-coordinate geometry to one Li, seven Mg, and four Al atoms. There are a spread of Mg–Mg bond distances ranging from 3.05–3.21 Å. There are a spread of Mg–Al bond distances ranging from 2.91–3.18 Å. In the seventh Mg site, Mg is bonded in a 12-coordinate geometry to one Li, seven Mg, and four Al atoms. 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 2.91–3.23 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 3.13–3.21 Å. There are a spread of Mg–Al bond distances ranging from 2.91–3.18 Å. In the ninth Mg site, Mg is bonded in a 10-coordinate geometry to one Li, four Mg, and five Al atoms. There are one shorter (3.05 Å) and one longer (3.06 Å) Mg–Mg bond lengths. There are a spread of Mg–Al bond distances ranging from 3.06–3.13 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 2.91–3.17 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 2.90–3.19 Å. There are six inequivalent Al sites. In the first Al site, Al is bonded in a 11-coordinate geometry to one Li, eight Mg, and two equivalent Al atoms. Both Al–Al bond lengths are 2.76 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 2.68–2.75 Å. In the third Al site, Al is bonded in a 11-coordinate geometry to one Li, eight Mg, and two Al atoms. There are one shorter (2.71 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 (2.73 Å) Al–Al bond lengths. In the fifth Al site, Al is bonded in a distorted q6 geometry to eight Mg and three Al atoms. The Al–Al bond length is 2.78 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 Mg16Al12V by Materials Project

Mg16VAl12 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 V, and twelve Al atoms. All Mg–Mg bond lengths are 3.13 Å. The Mg–V bond length is 2.86 Å. There are three shorter (3.14 Å) and nine longer (3.20 Å) Mg–Al bond lengths. In the second Mg site, Mg is bonded in a 10-coordinate geometry to four Mg and six Al atoms. There are one shorter (3.02 Å) and two longer (3.03 Å) Mg–Mg bond lengths. There are a spread of Mg–Al bond distances ranging from 3.10–3.14 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 3.05–3.12 Å. 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 12-coordinate geometry to six Mg, one V, and five Al atoms. There are two shorter (3.15 Å) and two longer (3.23 Å) Mg–Mg bond lengths. The Mg–V bond length is 3.08 Å. There are a spread of Mg–Al bond distances ranging from 2.95–3.14 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 3.21 Å. There are a spread of Mg–Al bond distances ranging from 2.89–3.14 Å. V is bonded in a 10-coordinate geometry to four Mg and six equivalent Al atoms. All V–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 (2.70 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 2.79 Å. In the third Al site, Al is bonded in a 11-coordinate geometry to seven Mg, one V, and three Al atoms. There are one shorter (2.65 Å) and one longer (2.68 Å) Al–Al bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Gd(Mg4Al3)4 by Materials Project

Gd(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 3.05–3.35 Å. There are a spread of Mg–Al bond distances ranging from 3.05–3.12 Å. In the second Mg site, Mg is bonded in a 9-coordinate geometry to three equivalent Mg, one Gd, and twelve Al atoms. The Mg–Gd bond length is 3.33 Å. There are a spread of Mg–Al bond distances ranging from 3.13–3.23 Å. In the third Mg site, Mg is bonded in a 3-coordinate geometry to seven Mg, one Gd, and five Al atoms. There are a spread of Mg–Mg bond distances ranging from 3.16–3.28 Å. The Mg–Gd bond length is 3.57 Å. There are a spread of Mg–Al bond distances ranging from 2.87–3.24 Å. In the fourth Mg site, Mg is bonded in a 6-coordinate geometry to seven Mg, one Gd, and five Al atoms. There are two shorter (3.11 Å) and two longer (3.15 Å) Mg–Mg bond lengths. The Mg–Gd bond length is 3.10 Å. There are a spread of Mg–Al bond distances ranging from 2.83–3.16 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 3.04 Å. There are a spread of Mg–Al bond distances ranging from 2.96–3.32 Å. Gd is bonded in a 12-coordinate geometry to seven Mg and nine Al atoms. There are three shorter (3.19 Å) and six longer (3.22 Å) Gd–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 Gd, and three Al atoms. There are one shorter (2.66 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 2.73 Å. In the third Al site, Al is bonded in a 11-coordinate geometry to seven Mg, one Gd, and three Al atoms. There are one shorter (2.72 Å) and one longer (2.76 Å) Al–Al bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Lu(Mg4Al3)4 by Materials Project

Lu(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 3.06–3.38 Å. There are a spread of Mg–Al bond distances ranging from 3.06–3.13 Å. In the second Mg site, Mg is bonded in a 3-coordinate geometry to seven Mg, one Lu, and five Al atoms. There are a spread of Mg–Mg bond distances ranging from 3.16–3.29 Å. The Mg–Lu bond length is 3.60 Å. There are a spread of Mg–Al bond distances ranging from 2.89–3.23 Å. In the third Mg site, Mg is bonded in a 9-coordinate geometry to three equivalent Mg, one Lu, and twelve Al atoms. The Mg–Lu bond length is 3.30 Å. There are a spread of Mg–Al bond distances ranging from 3.15–3.26 Å. In the fourth Mg site, Mg is bonded in a 1-coordinate geometry to seven Mg, one Lu, and five Al atoms. There are two shorter (3.13 Å) and two longer (3.15 Å) Mg–Mg bond lengths. The Mg–Lu bond length is 3.11 Å. There are a spread of Mg–Al bond distances ranging from 2.82–3.13 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 2.97–3.34 Å. Lu is bonded in a 12-coordinate geometry to seven Mg and nine Al atoms. There are six shorter (3.20 Å) and three longer (3.21 Å) Lu–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 Lu, and three Al atoms. There are one shorter (2.69 Å) and two longer (2.73 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 Lu, and three Al atoms. There are one shorter (2.71 Å) and one longer (2.76 Å) Al–Al bond lengths.

36 MATERIALS SCIENCE↗