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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on La6Mg22Al by Materials Project

La6Mg22Al crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are three inequivalent Mg sites. In the first Mg site, Mg is bonded in a 1-coordinate geometry to six Mg, three equivalent La, and one Al atom. All Mg–Mg bond lengths are 3.19 Å. All Mg–La bond lengths are 3.48 Å. The Mg–Al bond length is 3.06 Å. In the second Mg site, Mg is bonded in a distorted q6 geometry to nine Mg and three equivalent La atoms. There are three shorter (2.98 Å) and three longer (3.25 Å) Mg–Mg bond lengths. All Mg–La bond lengths are 3.58 Å. In the third Mg site, Mg is bonded to eight Mg and four equivalent La atoms to form a mixture of corner and face-sharing MgLa4Mg8 cuboctahedra. All Mg–La bond lengths are 3.68 Å. La is bonded in a 12-coordinate geometry to twelve Mg atoms. Al is bonded in a body-centered cubic geometry to eight equivalent Mg atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La(Mg4Al3)4 by Materials Project

La(Mg4Al3)4 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 3.01–3.18 Å. There are a spread of Mg–Al bond distances ranging from 2.84–3.17 Å. In the second Mg site, Mg is bonded in a 10-coordinate geometry to three equivalent Mg, one La, and six equivalent Al atoms. The Mg–La bond length is 3.34 Å. All Mg–Al bond lengths are 3.23 Å. La is bonded in a 12-coordinate geometry to four equivalent Mg and twelve equivalent Al atoms. All La–Al bond lengths are 3.27 Å. Al is bonded in a 11-coordinate geometry to seven Mg, one La, and three equivalent Al atoms. There are one shorter (2.75 Å) and two longer (2.81 Å) Al–Al bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LaMg6Al by Materials Project

Mg6LaAl crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a 1-coordinate geometry to eight Mg, two equivalent La, and one Al atom. There are a spread of Mg–Mg bond distances ranging from 2.98–3.49 Å. There are one shorter (3.56 Å) and one longer (3.79 Å) Mg–La bond lengths. The Mg–Al bond length is 3.05 Å. In the second Mg site, Mg is bonded in a 10-coordinate geometry to six Mg, two equivalent La, and two equivalent Al atoms. There are a spread of Mg–Mg bond distances ranging from 3.06–3.25 Å. Both Mg–La bond lengths are 3.33 Å. Both Mg–Al bond lengths are 3.00 Å. In the third Mg site, Mg is bonded in a 2-coordinate geometry to eight Mg and two equivalent Al atoms. Both Mg–Mg bond lengths are 3.23 Å. Both Mg–Al bond lengths are 3.22 Å. In the fourth Mg site, Mg is bonded in a 10-coordinate geometry to eight Mg and two equivalent La atoms. Both Mg–La bond lengths are 3.31 Å. La is bonded in a 12-coordinate geometry to ten Mg and two equivalent Al atoms. Both La–Al bond lengths are 3.19 Å. Al is bonded in a 10-coordinate geometry to eight Mg and two equivalent La atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La(Mg2Al)4 by Materials Project

La(Mg2Al)4 crystallizes in the tetragonal I4/mmm 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 Mg, two equivalent La, and four equivalent Al atoms. There are a spread of Mg–Mg bond distances ranging from 3.01–3.20 Å. Both Mg–La bond lengths are 3.61 Å. All Mg–Al bond lengths are 2.88 Å. In the second Mg site, Mg is bonded in a 10-coordinate geometry to five Mg, one La, and four equivalent Al atoms. The Mg–Mg bond length is 2.99 Å. The Mg–La bond length is 3.43 Å. All Mg–Al bond lengths are 3.02 Å. La is bonded in a 4-coordinate geometry to twelve Mg and eight equivalent Al atoms. All La–Al bond lengths are 3.78 Å. Al is bonded in a 12-coordinate geometry to eight Mg, two equivalent La, and two equivalent Al atoms. Both Al–Al bond lengths are 2.92 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La2MgAl3 by Materials Project

MgLa2Al3 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Mg is bonded to six equivalent La and six equivalent Al atoms to form distorted MgLa6Al6 cuboctahedra that share corners with six equivalent MgLa6Al6 cuboctahedra, corners with twelve equivalent AlLa6Mg2Al4 cuboctahedra, edges with six equivalent MgLa6Al6 cuboctahedra, and faces with eighteen equivalent AlLa6Mg2Al4 cuboctahedra. All Mg–La bond lengths are 3.46 Å. All Mg–Al bond lengths are 2.91 Å. La is bonded in a 12-coordinate geometry to three equivalent Mg, four equivalent La, and nine equivalent Al atoms. There are one shorter (3.40 Å) and three longer (3.65 Å) La–La bond lengths. There are six shorter (3.40 Å) and three longer (3.46 Å) La–Al bond lengths. Al is bonded to two equivalent Mg, six equivalent La, and four equivalent Al atoms to form AlLa6Mg2Al4 cuboctahedra that share corners with four equivalent MgLa6Al6 cuboctahedra, corners with fourteen equivalent AlLa6Mg2Al4 cuboctahedra, edges with six equivalent AlLa6Mg2Al4 cuboctahedra, faces with six equivalent MgLa6Al6 cuboctahedra, and faces with twelve equivalent AlLa6Mg2Al4 cuboctahedra. All Al–Al bond lengths are 2.94 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La2MgAl by Materials Project

MgLa2Al is Heusler 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 eight equivalent La atoms. All Mg–La bond lengths are 3.35 Å. La is bonded in a body-centered cubic geometry to four equivalent Mg and four equivalent Al atoms. All La–Al bond lengths are 3.35 Å. Al is bonded in a body-centered cubic geometry to eight equivalent La atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La2MgAl by Materials Project

MgLa2Al crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two MgLa2Al ribbons oriented in the (1, 0, 0) direction. Mg is bonded in a linear geometry to two equivalent La atoms. Both Mg–La bond lengths are 3.29 Å. La is bonded in a linear geometry to one Mg and one Al atom. The La–Al bond length is 2.85 Å. Al is bonded in a linear geometry to two equivalent La atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La2MgAl by Materials Project

MgLa2Al is Heusler-like structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Mg is bonded in a body-centered cubic geometry to eight equivalent La atoms. All Mg–La bond lengths are 3.44 Å. La is bonded in a distorted body-centered cubic geometry to four equivalent Mg and four equivalent Al atoms. All La–Al bond lengths are 3.29 Å. Al is bonded in a body-centered cubic geometry to eight equivalent La atoms.

36 MATERIALS SCIENCE↗