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Materials Data on Mg41Al67 by Materials Project

Mg41Al67 crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. there are four inequivalent Mg sites. In the first Mg site, Mg is bonded to three Mg and nine Al atoms to form distorted MgMg3Al9 cuboctahedra that share corners with four MgMg3Al9 cuboctahedra, corners with eight AlMg6Al6 cuboctahedra, edges with seven MgMg3Al9 cuboctahedra, edges with fourteen AlMg6Al6 cuboctahedra, faces with six MgMg3Al9 cuboctahedra, and faces with eleven AlMg4Al8 cuboctahedra. There are one shorter (3.04 Å) and two longer (3.08 Å) Mg–Mg bond lengths. There are a spread of Mg–Al bond distances ranging from 2.88–2.99 Å. In the second Mg site, Mg is bonded to eight Mg and four Al atoms to form distorted MgMg8Al4 cuboctahedra that share corners with four equivalent MgMg3Al9 cuboctahedra, corners with eight AlMg6Al6 cuboctahedra, edges with twelve MgMg3Al9 cuboctahedra, edges with twelve AlMg6Al6 cuboctahedra, faces with eight AlMg6Al6 cuboctahedra, and faces with ten MgMg8Al4 cuboctahedra. There are four shorter (3.02 Å) and four longer (3.16 Å) Mg–Mg bond lengths. All Mg–Al bond lengths are 2.97 Å. In the third Mg site, Mg is bonded to six Mg and six Al atoms to form MgMg6Al6 cuboctahedra that share corners with three equivalent MgMg6Al6 cuboctahedra, corners with six equivalent AlMg5Al7 cuboctahedra, edges with nine MgMg3Al9 cuboctahedra, edges with fifteen AlMg6Al6 cuboctahedra, faces with nine MgMg3Al9 cuboctahedra, and faces with nine AlMg6Al6 cuboctahedra. All Mg–Al bond lengths are 3.02 Å. In the fourth Mg site, Mg is bonded to twelve Al atoms to form MgAl12 cuboctahedra that share corners with twelve AlMg6Al6 cuboctahedra, edges with twenty-four MgMg3Al9 cuboctahedra, faces with two equivalent MgMg8Al4 cuboctahedra, and faces with sixteen AlMg6Al6 cuboctahedra. All Mg–Al bond lengths are 2.98 Å. There are fifteen inequivalent Al sites. In the first Al site, Al is bonded to six Mg and six Al atoms to form distorted AlMg6Al6 cuboctahedra that share corners with six MgMg3Al9 cuboctahedra, corners with six AlMg6Al6 cuboctahedra, edges with eight MgMg3Al9 cuboctahedra, edges with fourteen AlMg6Al6 cuboctahedra, faces with nine MgMg3Al9 cuboctahedra, and faces with nine AlMg6Al6 cuboctahedra. There are a spread of Al–Mg bond distances ranging from 2.97–2.99 Å. There are a spread of Al–Al bond distances ranging from 2.89–3.06 Å. In the second Al site, Al is bonded to six Mg and six Al atoms to form distorted AlMg6Al6 cuboctahedra that share corners with six MgMg3Al9 cuboctahedra, corners with six AlMg4Al8 cuboctahedra, edges with eight MgMg3Al9 cuboctahedra, edges with fourteen AlMg6Al6 cuboctahedra, faces with nine MgMg3Al9 cuboctahedra, and faces with nine AlMg6Al6 cuboctahedra. There are two shorter (2.99 Å) and two longer (3.02 Å) Al–Mg bond lengths. There are a spread of Al–Al bond distances ranging from 2.89–3.06 Å. In the third Al site, Al is bonded to four equivalent Mg and eight Al atoms to form distorted AlMg4Al8 cuboctahedra that share corners with five MgMg3Al9 cuboctahedra, corners with seven AlMg6Al6 cuboctahedra, edges with six MgMg3Al9 cuboctahedra, edges with sixteen AlMg6Al6 cuboctahedra, faces with six equivalent MgMg3Al9 cuboctahedra, and faces with ten AlAl12 cuboctahedra. All Al–Mg bond lengths are 2.98 Å. There are a spread of Al–Al bond distances ranging from 2.88–3.08 Å. In the fourth Al site, Al is bonded to four equivalent Mg and eight Al atoms to form distorted AlMg4Al8 cuboctahedra that share corners with five MgMg3Al9 cuboctahedra, corners with seven AlMg6Al6 cuboctahedra, edges with six MgMg3Al9 cuboctahedra, edges with sixteen AlMg6Al6 cuboctahedra, faces with six equivalent MgMg3Al9 cuboctahedra, and faces with ten AlMg4Al8 cuboctahedra. There are a spread of Al–Al bond distances ranging from 2.88–3.08 Å. In the fifth Al site, Al is bonded to five Mg and seven Al atoms to form distorted AlMg5Al7 cuboctahedra that share corners with four equivalent MgMg6Al6 cuboctahedra, corners with six AlAl12 cuboctahedra, edges with eight MgMg3Al9 cuboctahedra, edges with sixteen AlMg6Al6 cuboctahedra, faces with seven MgMg3Al9 cuboctahedra, and faces with nine AlMg6Al6 cuboctahedra. There are two shorter (2.94 Å) and two longer (2.97 Å) Al–Al bond lengths. In the sixth Al site, Al is bonded to four equivalent Mg and eight Al atoms to form distorted AlMg4Al8 cuboctahedra that share corners with five MgMg3Al9 cuboctahedra, corners with seven AlMg6Al6 cuboctahedra, edges with six MgMg3Al9 cuboctahedra, edges with sixteen AlMg6Al6 cuboctahedra, faces with six equivalent MgMg3Al9 cuboctahedra, and faces with ten AlMg4Al8 cuboctahedra. There are a spread of Al–Al bond distances ranging from 2.88–3.08 Å. In the seventh Al site, Al is bonded to four equivalent Mg and eight Al atoms to form distorted AlMg4Al8 cuboctahedra that share corners with six MgMg3Al9 cuboctahedra, corners with six AlMg6Al6 cuboctahedra, edges with twelve MgMg3Al9 cuboctahedra, edges with twelve AlMg6Al6 cuboctahedra, faces with five MgMg3Al9 cuboctahedra, and faces with eleven AlMg4Al8 cuboctahedra. There are a spread of Al–Al bond distances ranging from 2.89–3.05 Å. In the eighth Al site, Al is bonded to six Mg and six Al atoms to form distorted AlMg6Al6 cuboctahedra that share corners with six MgMg3Al9 cuboctahedra, corners with six AlMg6Al6 cuboctahedra, edges with eight MgMg3Al9 cuboctahedra, edges with fourteen AlMg6Al6 cuboctahedra, faces with nine MgMg3Al9 cuboctahedra, and faces with nine AlMg5Al7 cuboctahedra. Both Al–Mg bond lengths are 2.99 Å. There are one shorter (2.98 Å) and two longer (3.06 Å) Al–Al bond lengths. In the ninth Al site, Al is bonded to six Mg and six Al atoms to form distorted AlMg6Al6 cuboctahedra that share corners with six MgMg3Al9 cuboctahedra, corners with six AlMg6Al6 cuboctahedra, edges with eight MgMg3Al9 cuboctahedra, edges with fourteen AlMg6Al6 cuboctahedra, faces with nine MgMg3Al9 cuboctahedra, and faces with nine AlMg6Al6 cuboctahedra. The Al–Al bond length is 3.06 Å. In the tenth Al site, Al is bonded to twelve Al atoms to form AlAl12 cuboctahedra that share corners with twelve equivalent AlMg5Al7 cuboctahedra, edges with twenty-four equivalent MgMg3Al9 cuboctahedra, and faces with twelve AlMg4Al8 cuboctahedra. All Al–Al bond lengths are 2.88 Å. In the eleventh Al site, Al is bonded to six Mg and six Al atoms to form distorted AlMg6Al6 cuboctahedra that share corners with six MgMg3Al9 cuboctahedra, corners with six AlMg6Al6 cuboctahedra, edges with eight MgMg3Al9 cuboctahedra, edges with fourteen AlMg6Al6 cuboctahedra, faces with nine MgMg3Al9 cuboctahedra, and faces with nine AlMg6Al6 cuboctahedra. The Al–Mg bond length is 2.97 Å. There are a spread of Al–Al bond distances ranging from 2.89–3.06 Å. In the twelfth Al site, Al is bonded to four equivalent Mg and eight Al atoms to form distorted AlMg4Al8 cuboctahedra that share corners with five MgMg3Al9 cuboctahedra, corners with seven AlMg6Al6 cuboctahedra, edges with six MgMg3Al9 cuboctahedra, edges with sixteen AlMg4Al8 cuboctahedra, faces with six equivalent MgMg3Al9 cuboctahedra, and faces with ten AlAl12 cuboctahedra. All Al–Mg bond lengths are 2.98 Å. There are a spread of Al–Al bond distances ranging from 2.88–3.08 Å. In the thirteenth Al site, Al is bonded in a distorted rectangular see-saw-like geometry to four equivalent Mg and eight Al atoms. Both Al–Al bond lengths are 2.92 Å. In the fourteenth Al site, Al is bonded to four equivalent Mg and eight Al atoms to form distorted AlMg4Al8 cuboctahedra that share corners with five MgMg3Al9 cuboctahedra, corners with seven AlMg6Al6 cuboctahedra, edges with six MgMg3Al9 cuboctahedra, edges with sixteen AlMg6Al6 cuboctahedra, faces with six equivalent MgMg3Al9 cuboctahedra, and faces with ten AlMg4Al8 cuboctahedra. All Al–Mg bond lengths are 2.98 Å. There are two shorter (2.88 Å) and one longer (3.08 Å) Al–Al bond lengths. In the fifteenth Al site, Al is bonded to four equivalent Mg and eight Al atoms to form distorted AlMg4Al8 cuboctahedra that share corners with five MgMg3Al9 cuboctahedra, corners with seven AlMg6Al6 cuboctahedra, edges with six MgMg3Al9 cuboctahedra, edges with sixteen AlMg6Al6 cuboctahedra, faces with six equivalent MgMg3Al9 cuboctahedra, and faces with ten AlMg4Al8 cuboctahedra. All Al–Mg bond lengths are 2.98 Å. The Al–Al bond length is 3.08 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg3Al by Materials Project

AlMg3 is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Mg is bonded to eight equivalent Mg and four equivalent Al atoms to form MgMg8Al4 cuboctahedra that share corners with twelve equivalent MgMg8Al4 cuboctahedra, edges with eight equivalent AlMg12 cuboctahedra, edges with sixteen equivalent MgMg8Al4 cuboctahedra, faces with four equivalent AlMg12 cuboctahedra, and faces with fourteen equivalent MgMg8Al4 cuboctahedra. All Mg–Mg bond lengths are 3.09 Å. All Mg–Al bond lengths are 3.09 Å. Al is bonded to twelve equivalent Mg atoms to form AlMg12 cuboctahedra that share corners with twelve equivalent AlMg12 cuboctahedra, edges with twenty-four equivalent MgMg8Al4 cuboctahedra, faces with six equivalent AlMg12 cuboctahedra, and faces with twelve equivalent MgMg8Al4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgAl by Materials Project

MgAl is Tetraauricupride structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Mg is bonded in a body-centered cubic geometry to eight equivalent Al atoms. All Mg–Al bond lengths are 2.93 Å. Al is bonded in a body-centered cubic geometry to eight equivalent Mg atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgAl2 by Materials Project

MgAl2 crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Mg is bonded to two equivalent Mg and ten Al atoms to form distorted MgMg2Al10 cuboctahedra that share corners with four equivalent AlMg4Al8 cuboctahedra, corners with eight equivalent MgMg2Al10 cuboctahedra, edges with four equivalent MgMg2Al10 cuboctahedra, edges with twelve equivalent AlMg4Al8 cuboctahedra, faces with five equivalent AlMg4Al8 cuboctahedra, and faces with seven equivalent MgMg2Al10 cuboctahedra. Both Mg–Mg bond lengths are 3.07 Å. There are a spread of Mg–Al bond distances ranging from 2.91–3.09 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded to four equivalent Mg and eight Al atoms to form AlMg4Al8 cuboctahedra that share corners with four equivalent MgMg2Al10 cuboctahedra, corners with four equivalent AlMg4Al8 cuboctahedra, edges with twelve equivalent MgMg2Al10 cuboctahedra, faces with five equivalent MgMg2Al10 cuboctahedra, and faces with eight equivalent AlMg4Al8 cuboctahedra. There are a spread of Al–Al bond distances ranging from 2.91–2.95 Å. In the second Al site, Al is bonded in a 12-coordinate geometry to six equivalent Mg and six Al atoms. Both Al–Al bond lengths are 3.11 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg16Al13 by Materials Project

Mg16Al13 crystallizes in the cubic I-43m space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded in a 12-coordinate geometry to seven Mg and five equivalent 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 2.89–3.18 Å. In the second Mg site, Mg is bonded in a 10-coordinate geometry to three equivalent Mg and seven Al atoms. There are six shorter (3.10 Å) and one longer (3.14 Å) Mg–Al bond lengths. There are two inequivalent Al sites. In the first Al site, Al is bonded in a 10-coordinate geometry to seven Mg and three equivalent Al atoms. There are one shorter (2.71 Å) and two longer (2.75 Å) Al–Al bond lengths. In the second Al site, Al is bonded in a tetrahedral geometry to four equivalent Mg atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgAl by Materials Project

MgAl crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Mg is bonded to six equivalent Mg and six equivalent Al atoms to form MgMg6Al6 cuboctahedra that share corners with eighteen equivalent MgMg6Al6 cuboctahedra, edges with six equivalent MgMg6Al6 cuboctahedra, edges with twelve equivalent AlMg6Al6 cuboctahedra, faces with eight equivalent MgMg6Al6 cuboctahedra, and faces with twelve equivalent AlMg6Al6 cuboctahedra. All Mg–Mg bond lengths are 3.02 Å. All Mg–Al bond lengths are 3.02 Å. Al is bonded to six equivalent Mg and six equivalent Al atoms to form distorted AlMg6Al6 cuboctahedra that share corners with eighteen equivalent AlMg6Al6 cuboctahedra, edges with six equivalent AlMg6Al6 cuboctahedra, edges with twelve equivalent MgMg6Al6 cuboctahedra, faces with eight equivalent AlMg6Al6 cuboctahedra, and faces with twelve equivalent MgMg6Al6 cuboctahedra. All Al–Al bond lengths are 3.02 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg18Al11 by Materials Project

Mg18Al11 is gamma-brass-like structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are twelve inequivalent Mg sites. In the first Mg site, Mg is bonded in a 7-coordinate geometry to five Mg and eleven Al atoms. There are a spread of Mg–Mg bond distances ranging from 3.17–3.22 Å. There are a spread of Mg–Al bond distances ranging from 3.17–3.30 Å. In the second Mg site, Mg is bonded in a 12-coordinate geometry to seven Mg and four Al atoms. There are a spread of Mg–Mg bond distances ranging from 3.04–3.21 Å. There are a spread of Mg–Al bond distances ranging from 2.89–3.22 Å. In the third Mg site, Mg is bonded in a 10-coordinate geometry to five Mg and five Al atoms. There are a spread of Mg–Mg bond distances ranging from 3.07–3.14 Å. There are a spread of Mg–Al bond distances ranging from 3.08–3.20 Å. In the fourth Mg site, Mg is bonded in a 3-coordinate geometry to six Mg and three Al atoms. There are one shorter (2.92 Å) and two longer (3.03 Å) Mg–Mg bond lengths. There are one shorter (2.78 Å) and two longer (2.84 Å) Mg–Al bond lengths. In the fifth Mg site, Mg is bonded in a 12-coordinate geometry to eight Mg and four Al atoms. There are a spread of Mg–Mg bond distances ranging from 2.96–3.20 Å. There are two shorter (2.96 Å) and two longer (3.19 Å) Mg–Al bond lengths. 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 3.09–3.17 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 10-coordinate geometry to four Mg and six Al atoms. Both Mg–Mg bond lengths are 3.08 Å. There are a spread of Mg–Al bond distances ranging from 3.07–3.14 Å. In the eighth Mg site, Mg is bonded in a 12-coordinate geometry to eight Mg and four Al atoms. There are a spread of Mg–Mg bond distances ranging from 3.09–3.16 Å. There are a spread of Mg–Al bond distances ranging from 2.91–3.21 Å. In the ninth Mg site, Mg is bonded in a 12-coordinate geometry to seven Mg and five Al atoms. There are one shorter (3.11 Å) and two longer (3.16 Å) Mg–Mg bond lengths. There are a spread of Mg–Al bond distances ranging from 2.93–3.22 Å. In the tenth Mg site, Mg is bonded in a 10-coordinate geometry to four Mg and six Al atoms. The Mg–Mg bond length is 3.02 Å. There are a spread of Mg–Al bond distances ranging from 3.09–3.12 Å. In the eleventh Mg site, Mg is bonded in a 12-coordinate geometry to seven Mg and five Al atoms. The Mg–Mg bond length is 3.17 Å. There are a spread of Mg–Al bond distances ranging from 2.88–3.20 Å. In the twelfth 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 2.87–3.20 Å. There are six 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 a spread of Al–Al bond distances ranging from 2.72–2.76 Å. In the second Al site, Al is bonded in a 11-coordinate geometry to eight Mg and three Al atoms. There are one shorter (2.71 Å) and one longer (2.79 Å) Al–Al bond lengths. In the third Al site, Al is bonded in a 11-coordinate geometry to nine Mg and two Al atoms. The Al–Al bond length is 2.81 Å. 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 2.71–2.78 Å. In the fifth Al site, Al is bonded in a 11-coordinate geometry to eight Mg and three Al atoms. In the sixth Al site, Al is bonded in a 11-coordinate geometry to nine Mg and two equivalent Al atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg13Al16 by Materials Project

Mg13Al16 crystallizes in the cubic I-43m space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded in a 12-coordinate geometry to six equivalent Mg and six Al atoms. There are two shorter (3.11 Å) and four longer (3.14 Å) Mg–Mg bond lengths. There are a spread of Mg–Al bond distances ranging from 2.90–3.11 Å. In the second Mg site, Mg is bonded in a 4-coordinate geometry to sixteen Al atoms. There are four shorter (3.10 Å) and twelve longer (3.17 Å) Mg–Al bond lengths. There are two inequivalent Al sites. In the first Al site, Al is bonded in a 11-coordinate geometry to six Mg and five Al atoms. There are a spread of Al–Al bond distances ranging from 2.66–3.06 Å. In the second Al site, Al is bonded in a 4-coordinate geometry to four Mg and six equivalent Al atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgAl by Materials Project

MgAl crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Mg is bonded to five equivalent Al atoms to form a mixture of edge and corner-sharing MgAl5 trigonal bipyramids. There are two shorter (2.75 Å) and three longer (2.88 Å) Mg–Al bond lengths. Al is bonded to five equivalent Mg atoms to form a mixture of edge and corner-sharing AlMg5 trigonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgAl3 by Materials Project

Al3Mg is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Mg is bonded to twelve Al atoms to form MgAl12 cuboctahedra that share corners with four equivalent MgAl12 cuboctahedra, corners with eight equivalent AlMg4Al8 cuboctahedra, edges with eight equivalent MgAl12 cuboctahedra, edges with sixteen equivalent AlMg4Al8 cuboctahedra, faces with four equivalent MgAl12 cuboctahedra, and faces with fourteen AlMg4Al8 cuboctahedra. There are four shorter (2.92 Å) and eight longer (2.93 Å) Mg–Al bond lengths. There are two inequivalent Al sites. In the first Al site, Al is bonded to four equivalent Mg and eight equivalent Al atoms to form AlMg4Al8 cuboctahedra that share corners with four equivalent AlMg4Al8 cuboctahedra, corners with eight equivalent MgAl12 cuboctahedra, edges with twenty-four AlMg4Al8 cuboctahedra, faces with six equivalent MgAl12 cuboctahedra, and faces with twelve AlMg4Al8 cuboctahedra. All Al–Al bond lengths are 2.93 Å. In the second Al site, Al is bonded to four equivalent Mg and eight Al atoms to form AlMg4Al8 cuboctahedra that share corners with twelve equivalent AlMg4Al8 cuboctahedra, edges with eight equivalent MgAl12 cuboctahedra, edges with sixteen AlMg4Al8 cuboctahedra, faces with four equivalent MgAl12 cuboctahedra, and faces with fourteen AlMg4Al8 cuboctahedra. All Al–Al bond lengths are 2.92 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgAl by Materials Project

MgAl crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded to six equivalent Mg and six Al atoms to form MgMg6Al6 cuboctahedra that share corners with twelve MgMg6Al6 cuboctahedra, edges with twelve MgMg6Al6 cuboctahedra, edges with twelve AlMg6Al6 cuboctahedra, faces with six equivalent MgMg6Al6 cuboctahedra, and faces with twelve AlMg6Al6 cuboctahedra. All Mg–Mg bond lengths are 2.99 Å. All Mg–Al bond lengths are 3.04 Å. In the second Mg site, Mg is bonded to ten equivalent Mg and six equivalent Al atoms to form MgMg10Al6 cuboctahedra that share corners with ten equivalent AlMg6Al6 cuboctahedra, corners with twelve MgMg6Al6 cuboctahedra, edges with eight equivalent AlMg6Al6 cuboctahedra, edges with sixteen MgMg6Al6 cuboctahedra, faces with sixteen equivalent MgMg10Al6 cuboctahedra, and faces with eighteen equivalent AlMg6Al6 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 2.99–5.98 Å. All Mg–Al bond lengths are 3.04 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded to six equivalent Mg and six equivalent Al atoms to form AlMg6Al6 cuboctahedra that share corners with twelve AlMg6Al6 cuboctahedra, edges with twelve equivalent MgMg6Al6 cuboctahedra, edges with twelve AlMg6Al6 cuboctahedra, faces with six equivalent AlMg6Al6 cuboctahedra, and faces with twelve equivalent MgMg6Al6 cuboctahedra. All Al–Al bond lengths are 2.99 Å. In the second Al site, Al is bonded to six Mg and six equivalent Al atoms to form AlMg6Al6 cuboctahedra that share corners with five equivalent MgMg10Al6 cuboctahedra, corners with twelve AlMg6Al6 cuboctahedra, edges with ten MgMg6Al6 cuboctahedra, edges with twelve AlMg6Al6 cuboctahedra, faces with six equivalent AlMg6Al6 cuboctahedra, and faces with fifteen MgMg6Al6 cuboctahedra. All Al–Al bond lengths are 2.99 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgAl3 by Materials Project

Al3Mg is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Mg is bonded to twelve Al atoms to form MgAl12 cuboctahedra that share corners with six equivalent MgAl12 cuboctahedra, corners with twelve AlMg4Al8 cuboctahedra, edges with eighteen AlMg4Al8 cuboctahedra, faces with eight equivalent MgAl12 cuboctahedra, and faces with twelve AlMg4Al8 cuboctahedra. There are six shorter (2.91 Å) and six longer (2.99 Å) Mg–Al bond lengths. There are three inequivalent Al sites. In the first Al site, Al is bonded to four equivalent Mg and eight Al atoms to form distorted AlMg4Al8 cuboctahedra that share corners with four equivalent MgAl12 cuboctahedra, corners with fourteen AlMg4Al8 cuboctahedra, edges with six equivalent MgAl12 cuboctahedra, edges with twelve AlMg4Al8 cuboctahedra, faces with four equivalent MgAl12 cuboctahedra, and faces with sixteen AlMg4Al8 cuboctahedra. There are a spread of Al–Al bond distances ranging from 2.83–2.99 Å. In the second Al site, Al is bonded to four equivalent Mg and eight Al atoms to form distorted AlMg4Al8 cuboctahedra that share corners with four equivalent MgAl12 cuboctahedra, corners with fourteen AlMg4Al8 cuboctahedra, edges with six equivalent MgAl12 cuboctahedra, edges with twelve AlMg4Al8 cuboctahedra, faces with four equivalent MgAl12 cuboctahedra, and faces with sixteen AlMg4Al8 cuboctahedra. Both Al–Al bond lengths are 2.94 Å. In the third Al site, Al is bonded to four equivalent Mg and eight Al atoms to form distorted AlMg4Al8 cuboctahedra that share corners with four equivalent MgAl12 cuboctahedra, corners with fourteen AlMg4Al8 cuboctahedra, edges with six equivalent MgAl12 cuboctahedra, edges with twelve AlMg4Al8 cuboctahedra, faces with four equivalent MgAl12 cuboctahedra, and faces with sixteen AlMg4Al8 cuboctahedra. There are one shorter (2.83 Å) and one longer (2.99 Å) Al–Al bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgAl2 by Materials Project

MgAl2 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Mg is bonded to six equivalent Mg and six equivalent Al atoms to form MgMg6Al6 cuboctahedra that share corners with six equivalent MgMg6Al6 cuboctahedra, corners with six equivalent AlMg3Al9 cuboctahedra, edges with six equivalent MgMg6Al6 cuboctahedra, edges with eighteen equivalent AlMg3Al9 cuboctahedra, faces with six equivalent MgMg6Al6 cuboctahedra, and faces with twelve equivalent AlMg3Al9 cuboctahedra. All Mg–Mg bond lengths are 3.03 Å. All Mg–Al bond lengths are 3.00 Å. Al is bonded to three equivalent Mg and nine equivalent Al atoms to form distorted AlMg3Al9 cuboctahedra that share corners with three equivalent MgMg6Al6 cuboctahedra, corners with nine equivalent AlMg3Al9 cuboctahedra, edges with nine equivalent MgMg6Al6 cuboctahedra, edges with fifteen equivalent AlMg3Al9 cuboctahedra, faces with six equivalent MgMg6Al6 cuboctahedra, and faces with twelve equivalent AlMg3Al9 cuboctahedra. There are three shorter (2.78 Å) and six longer (3.03 Å) Al–Al bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg16Al13 by Materials Project

Mg16Al13 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 four Mg and twelve 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 3.17–3.22 Å. In the second Mg site, Mg is bonded in a 12-coordinate geometry to six Mg and six Al atoms. There are a spread of Mg–Mg bond distances ranging from 3.01–3.17 Å. There are a spread of Mg–Al bond distances ranging from 2.84–3.14 Å. In the third Mg site, Mg is bonded in a 10-coordinate geometry to four Mg and six Al atoms. There are one shorter (3.05 Å) and one longer (3.06 Å) Mg–Mg bond lengths. There are a spread of Mg–Al bond distances ranging from 3.06–3.14 Å. In the fourth Mg site, Mg is bonded in a 12-coordinate geometry to six Mg and six Al atoms. There are a spread of Mg–Mg bond distances ranging from 3.07–3.17 Å. There are a spread of Mg–Al bond distances ranging from 2.89–3.22 Å. In the fifth Mg site, Mg is bonded in a 1-coordinate geometry to three Mg and seven Al atoms. Both Mg–Mg bond lengths are 3.06 Å. There are a spread of Mg–Al bond distances ranging from 2.98–3.13 Å. In the sixth Mg site, Mg is bonded in a 12-coordinate geometry to six 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 2.90–3.16 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 3.08–3.16 Å. There are a spread of Mg–Al bond distances ranging from 2.89–3.17 Å. In the eighth Mg site, Mg is bonded in a 10-coordinate geometry to four Mg and six Al atoms. The Mg–Mg bond length is 2.99 Å. There are two shorter (3.05 Å) and four longer (3.11 Å) Mg–Al bond lengths. 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 3.17 Å. There are a spread of Mg–Al bond distances ranging from 2.90–3.21 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 2.87–3.13 Å. There are eight inequivalent Al sites. In the first Al site, Al is bonded in a 10-coordinate geometry to seven Mg and three Al atoms. There are a spread of Al–Al bond distances ranging from 2.69–2.77 Å. In the second Al site, Al is bonded in a distorted q6 geometry to seven Mg and four Al atoms. There are a spread of Al–Al bond distances ranging from 2.69–2.79 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 (2.70 Å) and one longer (2.77 Å) Al–Al bond lengths. In the fourth Al site, Al is bonded in a 10-coordinate geometry to seven Mg and three Al atoms. Both Al–Al bond lengths are 2.93 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 2.74 Å. In the sixth 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 2.70–2.75 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.

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 MgAl3 by Materials Project

Al3Mg is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Mg is bonded in a body-centered cubic geometry to fourteen Al atoms. There are eight shorter (2.86 Å) and six longer (3.30 Å) Mg–Al bond lengths. There are two inequivalent Al sites. In the first Al site, Al is bonded in a distorted body-centered cubic geometry to six equivalent Mg and eight equivalent Al atoms. All Al–Al bond lengths are 2.86 Å. In the second Al site, Al is bonded in a body-centered cubic geometry to four equivalent Mg and four equivalent Al atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgAl by Materials Project

MgAl is Tetraauricupride structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Mg is bonded to four equivalent Mg and eight equivalent Al atoms to form MgMg4Al8 cuboctahedra that share corners with twelve equivalent MgMg4Al8 cuboctahedra, edges with eight equivalent MgMg4Al8 cuboctahedra, edges with sixteen equivalent AlMg8Al4 cuboctahedra, faces with eight equivalent AlMg8Al4 cuboctahedra, and faces with ten equivalent MgMg4Al8 cuboctahedra. All Mg–Mg bond lengths are 3.01 Å. All Mg–Al bond lengths are 3.00 Å. Al is bonded to eight equivalent Mg and four equivalent Al atoms to form distorted AlMg8Al4 cuboctahedra that share corners with twelve equivalent AlMg8Al4 cuboctahedra, edges with eight equivalent AlMg8Al4 cuboctahedra, edges with sixteen equivalent MgMg4Al8 cuboctahedra, faces with eight equivalent MgMg4Al8 cuboctahedra, and faces with ten equivalent AlMg8Al4 cuboctahedra. All Al–Al bond lengths are 3.01 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgAl2 by Materials Project

MgAl2 is Hexagonal Laves structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Mg is bonded in a 12-coordinate geometry to four equivalent Mg and twelve Al atoms. There are one shorter (3.23 Å) and three longer (3.36 Å) Mg–Mg bond lengths. There are a spread of Mg–Al bond distances ranging from 3.14–3.22 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded to six equivalent Mg and six equivalent Al atoms to form a mixture of face, edge, and corner-sharing AlMg6Al6 cuboctahedra. All Al–Al bond lengths are 2.71 Å. In the second Al site, Al is bonded to six equivalent Mg and six Al atoms to form a mixture of face, edge, and corner-sharing AlMg6Al6 cuboctahedra. There are two shorter (2.68 Å) and two longer (2.81 Å) Al–Al bond lengths.

36 MATERIALS SCIENCE↗