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DOE OSTI2020

Materials Data on Er(Al2Fe)4 by Materials Project

ErFe4Al8 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Er is bonded in a 12-coordinate geometry to eight equivalent Fe and twelve Al atoms. All Er–Fe bond lengths are 3.31 Å. There are four shorter (2.95 Å) and eight longer (3.15 Å) Er–Al bond lengths. Fe is bonded in a 12-coordinate geometry to two equivalent Er, two equivalent Fe, and eight Al atoms. Both Fe–Fe bond lengths are 2.51 Å. There are four shorter (2.52 Å) and four longer (2.62 Å) Fe–Al bond lengths. There are two inequivalent Al sites. In the first Al site, Al is bonded in a 10-coordinate geometry to one Er, four equivalent Fe, and five Al atoms. There are a spread of Al–Al bond distances ranging from 2.72–2.80 Å. In the second Al site, Al is bonded in a 12-coordinate geometry to two equivalent Er, four equivalent Fe, and six Al atoms. Both Al–Al bond lengths are 2.70 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ErAlFe by Materials Project

ErFeAl crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Er sites. In the first Er site, Er is bonded in a 12-coordinate geometry to three equivalent Er, five Fe, and seven Al atoms. There are one shorter (3.26 Å) and two longer (3.27 Å) Er–Er bond lengths. There are three shorter (3.01 Å) and two longer (3.18 Å) Er–Fe bond lengths. There are a spread of Er–Al bond distances ranging from 3.12–3.17 Å. In the second Er site, Er is bonded in a 12-coordinate geometry to four Er, seven Fe, and five Al atoms. The Er–Er bond length is 3.05 Å. There are a spread of Er–Fe bond distances ranging from 3.05–3.18 Å. There are a spread of Er–Al bond distances ranging from 3.01–3.20 Å. There are three inequivalent Fe sites. In the first Fe site, Fe is bonded to six Er and six Al atoms to form FeEr6Al6 cuboctahedra that share corners with four equivalent AlEr6Al2Fe4 cuboctahedra, corners with fourteen FeEr6Al6 cuboctahedra, edges with six FeEr6Al6 cuboctahedra, faces with four equivalent FeEr6Al2Fe4 cuboctahedra, and faces with fourteen AlEr6Al2Fe4 cuboctahedra. There are a spread of Fe–Al bond distances ranging from 2.60–2.72 Å. In the second Fe site, Fe is bonded to six Er, four Fe, and two equivalent Al atoms to form distorted FeEr6Al2Fe4 cuboctahedra that share corners with eight FeEr6Al6 cuboctahedra, corners with ten AlEr6Al2Fe4 cuboctahedra, edges with two equivalent FeEr6Al2Fe4 cuboctahedra, edges with four equivalent AlEr6Al4Fe2 cuboctahedra, faces with eight AlEr6Al2Fe4 cuboctahedra, and faces with ten FeEr6Al6 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.51–2.86 Å. Both Fe–Al bond lengths are 2.61 Å. In the third Fe site, Fe is bonded to six Er, four equivalent Fe, and two equivalent Al atoms to form distorted FeEr6Al2Fe4 cuboctahedra that share corners with six FeEr6Al6 cuboctahedra, corners with twelve AlEr6Al2Fe4 cuboctahedra, edges with six FeEr6Al6 cuboctahedra, faces with eight equivalent FeEr6Al2Fe4 cuboctahedra, and faces with ten AlEr6Al2Fe4 cuboctahedra. Both Fe–Al bond lengths are 2.61 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded to six Er, four Fe, and two equivalent Al atoms to form distorted AlEr6Al2Fe4 cuboctahedra that share corners with four equivalent AlEr6Al4Fe2 cuboctahedra, corners with eight FeEr6Al6 cuboctahedra, edges with six equivalent AlEr6Al2Fe4 cuboctahedra, faces with eight AlEr6Al2Fe4 cuboctahedra, and faces with twelve FeEr6Al6 cuboctahedra. Both Al–Al bond lengths are 2.79 Å. In the second Al site, Al is bonded to six Er, two equivalent Fe, and four Al atoms to form distorted AlEr6Al4Fe2 cuboctahedra that share corners with eight AlEr6Al2Fe4 cuboctahedra, corners with ten FeEr6Al2Fe4 cuboctahedra, edges with two equivalent AlEr6Al4Fe2 cuboctahedra, edges with four equivalent FeEr6Al2Fe4 cuboctahedra, faces with eight FeEr6Al6 cuboctahedra, and faces with ten AlEr6Al2Fe4 cuboctahedra. There are one shorter (2.66 Å) and one longer (2.71 Å) Al–Al bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Er2Al3Fe14 by Materials Project

Er2Fe14Al3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Er sites. In the first Er site, Er is bonded in a 6-coordinate geometry to eighteen Fe atoms. There are a spread of Er–Fe bond distances ranging from 2.86–3.26 Å. In the second Er site, Er is bonded in a 8-coordinate geometry to fourteen Fe and six equivalent Al atoms. There are a spread of Er–Fe bond distances ranging from 2.95–3.14 Å. All Er–Al bond lengths are 3.20 Å. There are three inequivalent Fe sites. In the first Fe site, Fe is bonded in a 5-coordinate geometry to one Er, ten Fe, and three equivalent Al atoms. There are a spread of Fe–Fe bond distances ranging from 2.27–2.89 Å. All Fe–Al bond lengths are 2.62 Å. In the second Fe site, Fe is bonded in a 12-coordinate geometry to two Er, seven Fe, and two equivalent Al atoms. There are three shorter (2.49 Å) and two longer (2.51 Å) Fe–Fe bond lengths. Both Fe–Al bond lengths are 2.49 Å. In the third Fe site, Fe is bonded in a 12-coordinate geometry to three Er, seven Fe, and two equivalent Al atoms. Both Fe–Fe bond lengths are 2.45 Å. Both Fe–Al bond lengths are 2.47 Å. Al is bonded to two equivalent Er and ten Fe atoms to form a mixture of distorted face and corner-sharing AlEr2Fe10 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Er3(Al2Fe)2 by Materials Project

Er3(FeAl2)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Er sites. In the first Er site, Er is bonded in a 12-coordinate geometry to four Er, four Fe, and eight Al atoms. There are a spread of Er–Er bond distances ranging from 3.27–3.33 Å. There are a spread of Er–Fe bond distances ranging from 3.14–3.22 Å. There are a spread of Er–Al bond distances ranging from 3.11–3.22 Å. In the second Er site, Er is bonded in a 12-coordinate geometry to four Er, five Fe, and seven Al atoms. The Er–Er bond length is 3.21 Å. There are a spread of Er–Fe bond distances ranging from 3.06–3.21 Å. There are a spread of Er–Al bond distances ranging from 3.07–3.23 Å. In the third Er site, Er is bonded in a 12-coordinate geometry to four Er, three equivalent Fe, and nine Al atoms. There are a spread of Er–Er bond distances ranging from 3.29–3.31 Å. There are a spread of Er–Fe bond distances ranging from 3.15–3.19 Å. There are a spread of Er–Al bond distances ranging from 3.11–3.19 Å. There are three inequivalent Fe sites. In the first Fe site, Fe is bonded to six Er, two equivalent Fe, and four Al atoms to form FeEr6Al4Fe2 cuboctahedra that share corners with six FeEr6Al4Fe2 cuboctahedra, corners with twelve AlEr6Al4Fe2 cuboctahedra, edges with six FeEr6Al4Fe2 cuboctahedra, faces with four equivalent FeEr6Al4Fe2 cuboctahedra, and faces with fourteen AlEr6Al4Fe2 cuboctahedra. Both Fe–Fe bond lengths are 2.68 Å. There are two shorter (2.64 Å) and two longer (2.67 Å) Fe–Al bond lengths. In the second Fe site, Fe is bonded to six Er and six Al atoms to form FeEr6Al6 cuboctahedra that share corners with eight FeEr6Al4Fe2 cuboctahedra, corners with ten AlEr6Al4Fe2 cuboctahedra, edges with six FeEr6Al4Fe2 cuboctahedra, a faceface with one FeEr6Al4Fe2 cuboctahedra, and faces with seventeen AlEr6Al4Fe2 cuboctahedra. There are a spread of Fe–Al bond distances ranging from 2.67–2.72 Å. In the third Fe site, Fe is bonded to six Er, two equivalent Fe, and four Al atoms to form FeEr6Al4Fe2 cuboctahedra that share corners with eight FeEr6Al6 cuboctahedra, corners with ten AlEr6Al4Fe2 cuboctahedra, edges with two equivalent FeEr6Al4Fe2 cuboctahedra, edges with four equivalent AlEr6Al4Fe2 cuboctahedra, faces with six FeEr6Al4Fe2 cuboctahedra, and faces with twelve AlEr6Al3Fe3 cuboctahedra. There are two shorter (2.63 Å) and two longer (2.71 Å) Fe–Al bond lengths. There are five inequivalent Al sites. In the first Al site, Al is bonded to six Er, two equivalent Fe, and four Al atoms to form distorted AlEr6Al4Fe2 cuboctahedra that share corners with five FeEr6Al4Fe2 cuboctahedra, corners with thirteen AlEr6Al4Fe2 cuboctahedra, edges with two equivalent FeEr6Al4Fe2 cuboctahedra, edges with four equivalent AlEr6Al4Fe2 cuboctahedra, faces with six FeEr6Al4Fe2 cuboctahedra, and faces with twelve AlEr6Al3Fe3 cuboctahedra. There are a spread of Al–Al bond distances ranging from 2.70–2.78 Å. In the second Al site, Al is bonded to six Er, three Fe, and three Al atoms to form distorted AlEr6Al3Fe3 cuboctahedra that share corners with six FeEr6Al4Fe2 cuboctahedra, corners with twelve AlEr6Al4Fe2 cuboctahedra, edges with six equivalent AlEr6Al3Fe3 cuboctahedra, faces with nine FeEr6Al4Fe2 cuboctahedra, and faces with nine AlEr6Al4Fe2 cuboctahedra. There are one shorter (2.69 Å) and one longer (2.75 Å) Al–Al bond lengths. In the third Al site, Al is bonded to six equivalent Er, two equivalent Fe, and four Al atoms to form AlEr6Al4Fe2 cuboctahedra that share corners with four equivalent FeEr6Al6 cuboctahedra, corners with fourteen AlEr6Al4Fe2 cuboctahedra, edges with six equivalent AlEr6Al4Fe2 cuboctahedra, faces with six equivalent FeEr6Al6 cuboctahedra, and faces with twelve AlEr6Al4Fe2 cuboctahedra. Both Al–Al bond lengths are 2.73 Å. In the fourth Al site, Al is bonded to six Er, four Fe, and two equivalent Al atoms to form AlEr6Al2Fe4 cuboctahedra that share corners with four equivalent FeEr6Al6 cuboctahedra, corners with fourteen AlEr6Al4Fe2 cuboctahedra, edges with six AlEr6Al2Fe4 cuboctahedra, faces with eight AlEr6Al4Fe2 cuboctahedra, and faces with ten FeEr6Al4Fe2 cuboctahedra. In the fifth Al site, Al is bonded to six Er, two equivalent Fe, and four Al atoms to form AlEr6Al4Fe2 cuboctahedra that share corners with six FeEr6Al4Fe2 cuboctahedra, corners with twelve AlEr6Al4Fe2 cuboctahedra, edges with six AlEr6Al2Fe4 cuboctahedra, faces with seven FeEr6Al4Fe2 cuboctahedra, and faces with eleven AlEr6Al4Fe2 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Er2AlFe3 by Materials Project

Er2Fe3Al is Cubic Laves-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Er is bonded in a 12-coordinate geometry to four equivalent Er, nine equivalent Fe, and three equivalent Al atoms. There are one shorter (3.08 Å) and three longer (3.19 Å) Er–Er bond lengths. There are six shorter (3.01 Å) and three longer (3.05 Å) Er–Fe bond lengths. All Er–Al bond lengths are 3.04 Å. Fe is bonded to six equivalent Er, four equivalent Fe, and two equivalent Al atoms to form FeEr6Al2Fe4 cuboctahedra that share corners with four equivalent AlEr6Fe6 cuboctahedra, corners with fourteen equivalent FeEr6Al2Fe4 cuboctahedra, edges with six equivalent FeEr6Al2Fe4 cuboctahedra, faces with six equivalent AlEr6Fe6 cuboctahedra, and faces with twelve equivalent FeEr6Al2Fe4 cuboctahedra. All Fe–Fe bond lengths are 2.59 Å. Both Fe–Al bond lengths are 2.58 Å. Al is bonded to six equivalent Er and six equivalent Fe atoms to form AlEr6Fe6 cuboctahedra that share corners with six equivalent AlEr6Fe6 cuboctahedra, corners with twelve equivalent FeEr6Al2Fe4 cuboctahedra, edges with six equivalent AlEr6Fe6 cuboctahedra, and faces with eighteen equivalent FeEr6Al2Fe4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Er(AlFe)6 by Materials Project

ErFe6Al6 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Er is bonded in a 8-coordinate geometry to twelve Fe and eight Al atoms. There are four shorter (3.22 Å) and eight longer (3.27 Å) Er–Fe bond lengths. There are a spread of Er–Al bond distances ranging from 2.85–2.99 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded in a 12-coordinate geometry to two equivalent Er, four Fe, and six Al atoms. All Fe–Fe bond lengths are 2.49 Å. There are two shorter (2.51 Å) and four longer (2.59 Å) Fe–Al bond lengths. In the second Fe site, Fe is bonded to two equivalent Er, four equivalent Fe, and six Al atoms to form a mixture of distorted corner, edge, and face-sharing FeEr2Al6Fe4 cuboctahedra. There are two shorter (2.58 Å) and four longer (2.62 Å) Fe–Al bond lengths. There are three inequivalent Al sites. In the first Al site, Al is bonded in a 10-coordinate geometry to one Er, six Fe, and three Al atoms. There are one shorter (2.66 Å) and two longer (2.82 Å) Al–Al bond lengths. In the second Al site, Al is bonded in a 8-coordinate geometry to one Er, six Fe, and one Al atom. The Al–Al bond length is 2.78 Å. In the third Al site, Al is bonded in a 12-coordinate geometry to two equivalent Er, six Fe, and two equivalent Al atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ErAlFe by Materials Project

ErFeAl crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Er sites. In the first Er site, Er is bonded in a 12-coordinate geometry to four Er, seven Fe, and five Al atoms. There are a spread of Er–Er bond distances ranging from 3.15–3.27 Å. There are a spread of Er–Fe bond distances ranging from 3.09–3.16 Å. There are two shorter (3.11 Å) and three longer (3.12 Å) Er–Al bond lengths. In the second Er site, Er is bonded in a 12-coordinate geometry to three equivalent Er, five Fe, and seven Al atoms. There are a spread of Er–Fe bond distances ranging from 3.01–3.24 Å. There are a spread of Er–Al bond distances ranging from 3.03–3.21 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded to six Er, two equivalent Fe, and four Al atoms to form distorted FeEr6Al4Fe2 cuboctahedra that share corners with four equivalent FeEr6Al2Fe4 cuboctahedra, corners with eight AlEr6Fe6 cuboctahedra, edges with six equivalent FeEr6Al4Fe2 cuboctahedra, faces with eight FeEr6Al4Fe2 cuboctahedra, and faces with twelve AlEr6Fe6 cuboctahedra. Both Fe–Fe bond lengths are 2.51 Å. There are a spread of Fe–Al bond distances ranging from 2.57–2.71 Å. In the second Fe site, Fe is bonded to six Er, four Fe, and two equivalent Al atoms to form FeEr6Al2Fe4 cuboctahedra that share corners with eight FeEr6Al4Fe2 cuboctahedra, corners with ten AlEr6Al4Fe2 cuboctahedra, edges with two equivalent FeEr6Al2Fe4 cuboctahedra, edges with four equivalent AlEr6Al4Fe2 cuboctahedra, faces with eight AlEr6Fe6 cuboctahedra, and faces with ten FeEr6Al4Fe2 cuboctahedra. There are one shorter (2.64 Å) and one longer (2.73 Å) Fe–Fe bond lengths. There are one shorter (2.62 Å) and one longer (2.77 Å) Fe–Al bond lengths. There are three inequivalent Al sites. In the first Al site, Al is bonded to six Er and six Fe atoms to form AlEr6Fe6 cuboctahedra that share corners with four equivalent FeEr6Al4Fe2 cuboctahedra, corners with fourteen AlEr6Fe6 cuboctahedra, edges with six AlEr6Fe6 cuboctahedra, faces with four equivalent AlEr6Al4Fe2 cuboctahedra, and faces with fourteen FeEr6Al4Fe2 cuboctahedra. In the second Al site, Al is bonded to six Er, two equivalent Fe, and four Al atoms to form AlEr6Al4Fe2 cuboctahedra that share corners with eight AlEr6Fe6 cuboctahedra, corners with ten FeEr6Al4Fe2 cuboctahedra, edges with two equivalent AlEr6Al4Fe2 cuboctahedra, edges with four equivalent FeEr6Al2Fe4 cuboctahedra, faces with eight FeEr6Al4Fe2 cuboctahedra, and faces with ten AlEr6Fe6 cuboctahedra. There are a spread of Al–Al bond distances ranging from 2.62–2.75 Å. In the third Al site, Al is bonded to six Er, two equivalent Fe, and four equivalent Al atoms to form AlEr6Al4Fe2 cuboctahedra that share corners with six AlEr6Fe6 cuboctahedra, corners with twelve FeEr6Al4Fe2 cuboctahedra, edges with six AlEr6Fe6 cuboctahedra, faces with eight equivalent AlEr6Al4Fe2 cuboctahedra, and faces with ten FeEr6Al4Fe2 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ErAl7Fe5 by Materials Project

ErFe5Al7 crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. Er is bonded in a 4-coordinate geometry to ten Fe and ten Al atoms. There are a spread of Er–Fe bond distances ranging from 3.20–3.34 Å. There are a spread of Er–Al bond distances ranging from 2.89–3.20 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded in a 12-coordinate geometry to two equivalent Er, three Fe, and seven Al atoms. There are a spread of Fe–Fe bond distances ranging from 2.48–2.54 Å. There are a spread of Fe–Al bond distances ranging from 2.48–2.66 Å. In the second Fe site, Fe is bonded to two equivalent Er, four equivalent Fe, and six Al atoms to form distorted edge-sharing FeEr2Al6Fe4 cuboctahedra. There are a spread of Fe–Al bond distances ranging from 2.60–2.69 Å. There are five inequivalent Al sites. In the first Al site, Al is bonded in a 10-coordinate geometry to one Er, four equivalent Fe, and five Al atoms. There are a spread of Al–Al bond distances ranging from 2.70–2.85 Å. In the second Al site, Al is bonded in a 7-coordinate geometry to one Er, six Fe, and three Al atoms. Both Al–Al bond lengths are 2.89 Å. In the third Al site, Al is bonded in a 10-coordinate geometry to one Er, five Fe, and four Al atoms. There are a spread of Al–Al bond distances ranging from 2.73–2.80 Å. In the fourth Al site, Al is bonded in a 12-coordinate geometry to two equivalent Er, four equivalent Fe, and six Al atoms. Both Al–Al bond lengths are 2.69 Å. In the fifth Al site, Al is bonded in a 12-coordinate geometry to two equivalent Er, five Fe, and five Al atoms.

36 MATERIALS SCIENCE↗