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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Er2MgAl by Materials Project

MgEr2Al 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 Er atoms. All Mg–Er bond lengths are 3.16 Å. Er is bonded in a body-centered cubic geometry to four equivalent Mg and four equivalent Al atoms. All Er–Al bond lengths are 3.16 Å. Al is bonded in a body-centered cubic geometry to eight equivalent Er atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Er(Mg4Al3)4 by Materials Project

Er(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 1-coordinate geometry to seven Mg, one Er, and five Al atoms. There are a spread of Mg–Mg bond distances ranging from 3.12–3.38 Å. The Mg–Er bond length is 3.11 Å. There are a spread of Mg–Al bond distances ranging from 2.82–3.14 Å. In the second Mg site, Mg is bonded in a 9-coordinate geometry to three equivalent Mg, one Er, and twelve Al atoms. All Mg–Mg bond lengths are 3.16 Å. The Mg–Er bond length is 3.30 Å. There are a spread of Mg–Al bond distances ranging from 3.16–3.24 Å. In the third Mg site, Mg is bonded in a 3-coordinate geometry to seven Mg, one Er, and five Al atoms. There are a spread of Mg–Mg bond distances ranging from 3.05–3.17 Å. The Mg–Er bond length is 3.59 Å. There are a spread of Mg–Al bond distances ranging from 2.87–3.21 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 3.05 Å. There are a spread of Mg–Al bond distances ranging from 3.06–3.12 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 2.95–3.31 Å. Er 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) Er–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 (2.68 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 Er, 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 Er, and three Al atoms. There are one shorter (2.71 Å) and one longer (2.78 Å) Al–Al bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Er(Mg4Al3)4 by Materials Project

Er(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 3.03–3.16 Å. There are a spread of Mg–Al bond distances ranging from 2.87–3.18 Å. In the second Mg site, Mg is bonded in a 10-coordinate geometry to three equivalent Mg, one Er, and six equivalent Al atoms. The Mg–Er bond length is 3.26 Å. All Mg–Al bond lengths are 3.16 Å. Er is bonded in a 12-coordinate geometry to four equivalent Mg and twelve equivalent Al atoms. All Er–Al bond lengths are 3.22 Å. Al is bonded in a 11-coordinate geometry to seven Mg, one Er, and three equivalent Al atoms. There are one shorter (2.71 Å) and two longer (2.77 Å) Al–Al bond lengths.

36 MATERIALS SCIENCE↗