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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Ho(Al2Fe)4 by Materials Project

HoFe4Al8 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ho is bonded in a 12-coordinate geometry to eight equivalent Fe and twelve Al atoms. All Ho–Fe bond lengths are 3.32 Å. There are four shorter (2.95 Å) and eight longer (3.16 Å) Ho–Al bond lengths. Fe is bonded in a 12-coordinate geometry to two equivalent Ho, 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 (2.63 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 Ho, 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 Ho, four equivalent Fe, and six Al atoms. Both Al–Al bond lengths are 2.71 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HoAl7Fe5 by Materials Project

HoFe5Al7 crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. Ho is bonded in a 4-coordinate geometry to ten Fe and ten Al atoms. There are a spread of Ho–Fe bond distances ranging from 3.19–3.33 Å. There are a spread of Ho–Al bond distances ranging from 2.88–3.19 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded in a 12-coordinate geometry to two equivalent Ho, three Fe, and seven Al atoms. There are a spread of Fe–Fe bond distances ranging from 2.49–2.53 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 Ho, four equivalent Fe, and six Al atoms to form distorted edge-sharing FeHo2Al6Fe4 cuboctahedra. There are a spread of Fe–Al bond distances ranging from 2.61–2.69 Å. There are five inequivalent Al sites. In the first Al site, Al is bonded in a 10-coordinate geometry to one Ho, four equivalent Fe, and five Al atoms. There are a spread of Al–Al bond distances ranging from 2.70–2.83 Å. In the second Al site, Al is bonded in a 7-coordinate geometry to one Ho, six Fe, and three Al atoms. Both Al–Al bond lengths are 2.88 Å. In the third Al site, Al is bonded in a 10-coordinate geometry to one Ho, five Fe, and four Al atoms. There are a spread of Al–Al bond distances ranging from 2.72–2.80 Å. In the fourth Al site, Al is bonded in a 12-coordinate geometry to two equivalent Ho, 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 Ho, five Fe, and five Al atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ho(Al5Fe)2 by Materials Project

HoFe2Al10 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Ho is bonded in a 10-coordinate geometry to four equivalent Fe and sixteen Al atoms. All Ho–Fe bond lengths are 3.41 Å. There are a spread of Ho–Al bond distances ranging from 3.11–3.64 Å. Fe is bonded in a 10-coordinate geometry to two equivalent Ho and ten Al atoms. There are a spread of Fe–Al bond distances ranging from 2.51–2.71 Å. There are five inequivalent Al sites. In the first Al site, Al is bonded in a 2-coordinate geometry to one Ho, two equivalent Fe, and eight Al atoms. There are a spread of Al–Al bond distances ranging from 2.55–2.99 Å. In the second Al site, Al is bonded in a 2-coordinate geometry to two equivalent Ho, two equivalent Fe, and eight Al atoms. There are a spread of Al–Al bond distances ranging from 2.69–2.81 Å. In the third Al site, Al is bonded in a 12-coordinate geometry to two equivalent Ho, two equivalent Fe, and eight Al atoms. There are a spread of Al–Al bond distances ranging from 2.75–2.90 Å. In the fourth Al site, Al is bonded in a 2-coordinate geometry to two equivalent Ho, two equivalent Fe, and eight Al atoms. There are one shorter (2.59 Å) and one longer (2.80 Å) Al–Al bond lengths. In the fifth Al site, Al is bonded to one Ho, two equivalent Fe, and nine Al atoms to form a mixture of distorted corner and face-sharing AlHoAl9Fe2 cuboctahedra. The Al–Al bond length is 2.70 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ho2Al3Fe by Materials Project

Ho2FeAl3 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Ho is bonded in a 12-coordinate geometry to four equivalent Ho, three equivalent Fe, and nine equivalent Al atoms. There are one shorter (3.29 Å) and three longer (3.35 Å) Ho–Ho bond lengths. All Ho–Fe bond lengths are 3.22 Å. There are three shorter (3.13 Å) and six longer (3.21 Å) Ho–Al bond lengths. Fe is bonded to six equivalent Ho and six equivalent Al atoms to form FeHo6Al6 cuboctahedra that share corners with six equivalent FeHo6Al6 cuboctahedra, corners with twelve equivalent AlHo6Al4Fe2 cuboctahedra, edges with six equivalent FeHo6Al6 cuboctahedra, and faces with eighteen equivalent AlHo6Al4Fe2 cuboctahedra. All Fe–Al bond lengths are 2.69 Å. Al is bonded to six equivalent Ho, two equivalent Fe, and four equivalent Al atoms to form AlHo6Al4Fe2 cuboctahedra that share corners with four equivalent FeHo6Al6 cuboctahedra, corners with fourteen equivalent AlHo6Al4Fe2 cuboctahedra, edges with six equivalent AlHo6Al4Fe2 cuboctahedra, faces with six equivalent FeHo6Al6 cuboctahedra, and faces with twelve equivalent AlHo6Al4Fe2 cuboctahedra. All Al–Al bond lengths are 2.75 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ho(AlFe)6 by Materials Project

HoFe6Al6 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Ho is bonded in a 8-coordinate geometry to twelve Fe and eight Al atoms. There are four shorter (3.21 Å) and eight longer (3.28 Å) Ho–Fe bond lengths. There are a spread of Ho–Al bond distances ranging from 2.85–3.01 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded in a 12-coordinate geometry to two equivalent Ho, four Fe, and six Al atoms. All Fe–Fe bond lengths are 2.50 Å. There are two shorter (2.51 Å) and four longer (2.60 Å) Fe–Al bond lengths. In the second Fe site, Fe is bonded to two equivalent Ho, four equivalent Fe, and six Al atoms to form a mixture of distorted face, edge, and corner-sharing FeHo2Al6Fe4 cuboctahedra. There are two shorter (2.59 Å) and four longer (2.63 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 Ho, six Fe, and three Al atoms. There are one shorter (2.65 Å) and two longer (2.83 Å) Al–Al bond lengths. In the second Al site, Al is bonded in a 8-coordinate geometry to one Ho, 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 Ho, six Fe, and two equivalent Al atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ho2AlFe3 by Materials Project

Ho2Fe3Al is Cubic Laves-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Ho is bonded in a 12-coordinate geometry to four equivalent Ho, nine equivalent Fe, and three equivalent Al atoms. There are one shorter (3.11 Å) and three longer (3.19 Å) Ho–Ho bond lengths. There are six shorter (3.02 Å) and three longer (3.07 Å) Ho–Fe bond lengths. All Ho–Al bond lengths are 3.04 Å. Fe is bonded to six equivalent Ho, four equivalent Fe, and two equivalent Al atoms to form FeHo6Al2Fe4 cuboctahedra that share corners with four equivalent AlHo6Fe6 cuboctahedra, corners with fourteen equivalent FeHo6Al2Fe4 cuboctahedra, edges with six equivalent FeHo6Al2Fe4 cuboctahedra, faces with six equivalent AlHo6Fe6 cuboctahedra, and faces with twelve equivalent FeHo6Al2Fe4 cuboctahedra. All Fe–Fe bond lengths are 2.59 Å. Both Fe–Al bond lengths are 2.59 Å. Al is bonded to six equivalent Ho and six equivalent Fe atoms to form AlHo6Fe6 cuboctahedra that share corners with six equivalent AlHo6Fe6 cuboctahedra, corners with twelve equivalent FeHo6Al2Fe4 cuboctahedra, edges with six equivalent AlHo6Fe6 cuboctahedra, and faces with eighteen equivalent FeHo6Al2Fe4 cuboctahedra.

36 MATERIALS SCIENCE↗