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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Nd2MgAl by Materials Project

MgNd2Al 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 Nd atoms. All Mg–Nd bond lengths are 3.29 Å. Nd is bonded in a body-centered cubic geometry to four equivalent Mg and four equivalent Al atoms. All Nd–Al bond lengths are 3.29 Å. Al is bonded in a body-centered cubic geometry to eight equivalent Nd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

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↗
DOE OSTI2020

Materials Data on Nd(Mg4Al3)4 by Materials Project

Nd(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 10-coordinate geometry to three equivalent Mg, one Nd, and six equivalent Al atoms. All Mg–Mg bond lengths are 3.02 Å. The Mg–Nd bond length is 3.31 Å. All Mg–Al bond lengths are 3.20 Å. In the second Mg site, Mg is bonded in a 12-coordinate geometry to seven Mg and five equivalent Al atoms. There are two shorter (3.10 Å) and four longer (3.17 Å) Mg–Mg bond lengths. There are a spread of Mg–Al bond distances ranging from 2.84–3.17 Å. Nd is bonded in a 12-coordinate geometry to four equivalent Mg and twelve equivalent Al atoms. All Nd–Al bond lengths are 3.25 Å. Al is bonded in a 11-coordinate geometry to seven Mg, one Nd, and three equivalent Al atoms. There are one shorter (2.73 Å) and two longer (2.80 Å) Al–Al bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nd5MgAl4 by Materials Project

MgNd5Al4 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 Nd atoms. All Mg–Nd bond lengths are 3.35 Å. There are three inequivalent Nd sites. In the first Nd site, Nd is bonded in a distorted body-centered cubic geometry to four equivalent Mg and four equivalent Al atoms. All Nd–Al bond lengths are 3.19 Å. In the second Nd site, Nd is bonded in a body-centered cubic geometry to eight Al atoms. There are four shorter (3.22 Å) and four longer (3.27 Å) Nd–Al bond lengths. In the third Nd site, Nd is bonded in a body-centered cubic geometry to eight equivalent Al atoms. All Nd–Al bond lengths are 3.23 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded in a body-centered cubic geometry to eight Nd atoms. In the second Al site, Al is bonded in a body-centered cubic geometry to eight Nd atoms.

36 MATERIALS SCIENCE↗