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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Dy(Al2Fe)4 by Materials Project

DyFe4Al8 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Dy is bonded in a 12-coordinate geometry to eight equivalent Fe and twelve Al atoms. All Dy–Fe bond lengths are 3.32 Å. There are four shorter (2.96 Å) and eight longer (3.16 Å) Dy–Al bond lengths. Fe is bonded in a 12-coordinate geometry to two equivalent Dy, 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 Dy, 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 Dy, four equivalent Fe, and six Al atoms. Both Al–Al bond lengths are 2.72 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy2Al2Fe15 by Materials Project

Dy2Fe15Al2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Dy sites. In the first Dy site, Dy is bonded in a 6-coordinate geometry to eighteen Fe atoms. There are a spread of Dy–Fe bond distances ranging from 2.95–3.26 Å. In the second Dy site, Dy is bonded in a 8-coordinate geometry to eighteen Fe and two equivalent Al atoms. There are a spread of Dy–Fe bond distances ranging from 2.98–3.21 Å. Both Dy–Al bond lengths are 2.95 Å. There are seven inequivalent Fe sites. In the first Fe site, Fe is bonded to three Dy, eight Fe, and one Al atom to form a mixture of distorted edge, face, and corner-sharing FeDy3AlFe8 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.41–2.64 Å. The Fe–Al bond length is 2.62 Å. In the second Fe site, Fe is bonded to three Dy, eight Fe, and one Al atom to form a mixture of distorted edge, face, and corner-sharing FeDy3AlFe8 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.44–2.63 Å. The Fe–Al bond length is 2.62 Å. In the third Fe site, Fe is bonded to two equivalent Dy, eight Fe, and two equivalent Al atoms to form distorted FeDy2Al2Fe8 cuboctahedra that share corners with twenty-two FeDy3AlFe8 cuboctahedra, edges with ten FeDy2Al2Fe8 cuboctahedra, and faces with eighteen FeDy3AlFe8 cuboctahedra. All Fe–Fe bond lengths are 2.47 Å. Both Fe–Al bond lengths are 2.56 Å. In the fourth Fe site, Fe is bonded to two equivalent Dy, eight Fe, and two equivalent Al atoms to form a mixture of distorted edge, face, and corner-sharing FeDy2Al2Fe8 cuboctahedra. All Fe–Fe bond lengths are 2.47 Å. Both Fe–Al bond lengths are 2.57 Å. In the fifth Fe site, Fe is bonded to two Dy, eight Fe, and two equivalent Al atoms to form distorted FeDy2Al2Fe8 cuboctahedra that share corners with twenty-four FeDy3AlFe8 cuboctahedra, edges with five FeDy2Al2Fe8 cuboctahedra, and faces with twenty-one FeDy3AlFe8 cuboctahedra. There are one shorter (2.45 Å) and one longer (2.51 Å) Fe–Fe bond lengths. Both Fe–Al bond lengths are 2.78 Å. In the sixth Fe site, Fe is bonded to two Dy, eight Fe, and two equivalent Al atoms to form distorted FeDy2Al2Fe8 cuboctahedra that share corners with twenty-four FeDy3AlFe8 cuboctahedra, edges with five FeDy2Al2Fe8 cuboctahedra, and faces with twenty-one FeDy3AlFe8 cuboctahedra. There are one shorter (2.45 Å) and one longer (2.51 Å) Fe–Fe bond lengths. Both Fe–Al bond lengths are 2.78 Å. In the seventh Fe site, Fe is bonded to two Dy, eight Fe, and two equivalent Al atoms to form distorted FeDy2Al2Fe8 cuboctahedra that share corners with twenty-four FeDy3AlFe8 cuboctahedra, edges with five FeDy2Al2Fe8 cuboctahedra, and faces with twenty-one FeDy3AlFe8 cuboctahedra. Both Fe–Al bond lengths are 2.78 Å. Al is bonded in a 3-coordinate geometry to one Dy, twelve Fe, and one Al atom. The Al–Al bond length is 2.52 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy3(Al2Fe)2 by Materials Project

Dy3(FeAl2)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Dy sites. In the first Dy site, Dy is bonded in a 12-coordinate geometry to four Dy, four Fe, and eight Al atoms. There are a spread of Dy–Dy bond distances ranging from 3.28–3.37 Å. There are a spread of Dy–Fe bond distances ranging from 3.16–3.25 Å. There are a spread of Dy–Al bond distances ranging from 3.13–3.25 Å. In the second Dy site, Dy is bonded in a 12-coordinate geometry to four Dy, five Fe, and seven Al atoms. The Dy–Dy bond length is 3.24 Å. There are a spread of Dy–Fe bond distances ranging from 3.08–3.23 Å. There are a spread of Dy–Al bond distances ranging from 3.09–3.24 Å. In the third Dy site, Dy is bonded in a 12-coordinate geometry to four Dy, three equivalent Fe, and nine Al atoms. There are a spread of Dy–Dy bond distances ranging from 3.31–3.33 Å. There are a spread of Dy–Fe bond distances ranging from 3.19–3.21 Å. There are a spread of Dy–Al bond distances ranging from 3.13–3.22 Å. There are three inequivalent Fe sites. In the first Fe site, Fe is bonded to six Dy, two equivalent Fe, and four Al atoms to form FeDy6Al4Fe2 cuboctahedra that share corners with six FeDy6Al4Fe2 cuboctahedra, corners with twelve AlDy6Al4Fe2 cuboctahedra, edges with six FeDy6Al4Fe2 cuboctahedra, faces with four equivalent FeDy6Al4Fe2 cuboctahedra, and faces with fourteen AlDy6Al4Fe2 cuboctahedra. Both Fe–Fe bond lengths are 2.70 Å. There are two shorter (2.65 Å) and two longer (2.69 Å) Fe–Al bond lengths. In the second Fe site, Fe is bonded to six Dy and six Al atoms to form FeDy6Al6 cuboctahedra that share corners with eight FeDy6Al4Fe2 cuboctahedra, corners with ten AlDy6Al4Fe2 cuboctahedra, edges with six FeDy6Al4Fe2 cuboctahedra, a faceface with one FeDy6Al4Fe2 cuboctahedra, and faces with seventeen AlDy6Al4Fe2 cuboctahedra. There are a spread of Fe–Al bond distances ranging from 2.69–2.74 Å. In the third Fe site, Fe is bonded to six Dy, two equivalent Fe, and four Al atoms to form FeDy6Al4Fe2 cuboctahedra that share corners with eight FeDy6Al6 cuboctahedra, corners with ten AlDy6Al4Fe2 cuboctahedra, edges with two equivalent FeDy6Al4Fe2 cuboctahedra, edges with four equivalent AlDy6Al4Fe2 cuboctahedra, faces with six FeDy6Al4Fe2 cuboctahedra, and faces with twelve AlDy6Al3Fe3 cuboctahedra. There are two shorter (2.64 Å) and two longer (2.73 Å) Fe–Al bond lengths. There are five inequivalent Al sites. In the first Al site, Al is bonded to six Dy, two equivalent Fe, and four Al atoms to form distorted AlDy6Al4Fe2 cuboctahedra that share corners with five FeDy6Al4Fe2 cuboctahedra, corners with thirteen AlDy6Al4Fe2 cuboctahedra, edges with two equivalent FeDy6Al4Fe2 cuboctahedra, edges with four equivalent AlDy6Al4Fe2 cuboctahedra, faces with six FeDy6Al4Fe2 cuboctahedra, and faces with twelve AlDy6Al3Fe3 cuboctahedra. There are a spread of Al–Al bond distances ranging from 2.72–2.79 Å. In the second Al site, Al is bonded to six Dy, three Fe, and three Al atoms to form distorted AlDy6Al3Fe3 cuboctahedra that share corners with six FeDy6Al4Fe2 cuboctahedra, corners with twelve AlDy6Al4Fe2 cuboctahedra, edges with six equivalent AlDy6Al3Fe3 cuboctahedra, faces with nine FeDy6Al4Fe2 cuboctahedra, and faces with nine AlDy6Al4Fe2 cuboctahedra. There are one shorter (2.71 Å) and one longer (2.76 Å) Al–Al bond lengths. In the third Al site, Al is bonded to six equivalent Dy, two equivalent Fe, and four Al atoms to form AlDy6Al4Fe2 cuboctahedra that share corners with four equivalent FeDy6Al6 cuboctahedra, corners with fourteen AlDy6Al4Fe2 cuboctahedra, edges with six equivalent AlDy6Al4Fe2 cuboctahedra, faces with six equivalent FeDy6Al6 cuboctahedra, and faces with twelve AlDy6Al4Fe2 cuboctahedra. Both Al–Al bond lengths are 2.75 Å. In the fourth Al site, Al is bonded to six Dy, four Fe, and two equivalent Al atoms to form AlDy6Al2Fe4 cuboctahedra that share corners with four equivalent FeDy6Al6 cuboctahedra, corners with fourteen AlDy6Al4Fe2 cuboctahedra, edges with six AlDy6Al2Fe4 cuboctahedra, faces with eight AlDy6Al4Fe2 cuboctahedra, and faces with ten FeDy6Al4Fe2 cuboctahedra. In the fifth Al site, Al is bonded to six Dy, two equivalent Fe, and four Al atoms to form AlDy6Al4Fe2 cuboctahedra that share corners with six FeDy6Al4Fe2 cuboctahedra, corners with twelve AlDy6Al4Fe2 cuboctahedra, edges with six AlDy6Al2Fe4 cuboctahedra, faces with seven FeDy6Al4Fe2 cuboctahedra, and faces with eleven AlDy6Al4Fe2 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on DyAl7Fe5 by Materials Project

DyFe5Al7 crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. Dy is bonded in a 4-coordinate geometry to ten Fe and ten Al atoms. There are a spread of Dy–Fe bond distances ranging from 3.20–3.34 Å. There are a spread of Dy–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 Dy, 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 Dy, four equivalent Fe, and six Al atoms to form distorted edge-sharing FeDy2Al6Fe4 cuboctahedra. There are a spread of Fe–Al bond distances ranging from 2.60–2.71 Å. There are five inequivalent Al sites. In the first Al site, Al is bonded in a 10-coordinate geometry to one Dy, four equivalent Fe, and five Al atoms. There are a spread of Al–Al bond distances ranging from 2.70–2.84 Å. In the second Al site, Al is bonded in a 7-coordinate geometry to one Dy, 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 Dy, 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 Dy, four equivalent Fe, and six Al atoms. Both Al–Al bond lengths are 2.70 Å. In the fifth Al site, Al is bonded in a 12-coordinate geometry to two equivalent Dy, five Fe, and five Al atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy2Al5Fe12 by Materials Project

Dy2Fe12Al5 crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are two inequivalent Dy sites. In the first Dy site, Dy is bonded in a 10-coordinate geometry to fifteen Fe and four Al atoms. There are a spread of Dy–Fe bond distances ranging from 3.03–3.37 Å. There are one shorter (2.96 Å) and three longer (3.04 Å) Dy–Al bond lengths. In the second Dy site, Dy is bonded in a 10-coordinate geometry to twelve Fe and seven Al atoms. There are a spread of Dy–Fe bond distances ranging from 3.05–3.37 Å. There are a spread of Dy–Al bond distances ranging from 3.08–3.28 Å. There are three inequivalent Fe sites. In the first Fe site, Fe is bonded in a 12-coordinate geometry to two Dy, six Fe, and four Al atoms. There are a spread of Fe–Fe bond distances ranging from 2.42–2.47 Å. There are a spread of Fe–Al bond distances ranging from 2.50–2.60 Å. In the second Fe site, Fe is bonded in a 12-coordinate geometry to three Dy, six Fe, and three Al atoms. There are two shorter (2.58 Å) and two longer (2.63 Å) Fe–Fe bond lengths. There are two shorter (2.50 Å) and one longer (2.57 Å) Fe–Al bond lengths. In the third Fe site, Fe is bonded to two Dy, six Fe, and four Al atoms to form distorted FeDy2Al4Fe6 cuboctahedra that share corners with four equivalent AlDy3AlFe8 cuboctahedra, corners with twelve equivalent FeDy2Al4Fe6 cuboctahedra, an edgeedge with one FeDy2Al4Fe6 cuboctahedra, an edgeedge with one AlDy3AlFe8 cuboctahedra, faces with five equivalent AlDy3AlFe8 cuboctahedra, and faces with seven equivalent FeDy2Al4Fe6 cuboctahedra. There are one shorter (2.48 Å) and one longer (2.49 Å) Fe–Fe bond lengths. There are a spread of Fe–Al bond distances ranging from 2.61–2.80 Å. There are three inequivalent Al sites. In the first Al site, Al is bonded in a 6-coordinate geometry to one Dy, twelve Fe, and one Al atom. The Al–Al bond length is 2.55 Å. In the second Al site, Al is bonded in a 3-coordinate geometry to one Dy, nine Fe, and four Al atoms. All Al–Al bond lengths are 2.71 Å. In the third Al site, Al is bonded to three Dy, eight Fe, and one Al atom to form distorted AlDy3AlFe8 cuboctahedra that share corners with two equivalent AlDy3AlFe8 cuboctahedra, corners with eight equivalent FeDy2Al4Fe6 cuboctahedra, edges with two equivalent FeDy2Al4Fe6 cuboctahedra, edges with four equivalent AlDy3AlFe8 cuboctahedra, faces with four equivalent AlDy3AlFe8 cuboctahedra, and faces with ten equivalent FeDy2Al4Fe6 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy2Al3Fe by Materials Project

Dy2FeAl3 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Dy is bonded in a 12-coordinate geometry to four equivalent Dy, three equivalent Fe, and nine equivalent Al atoms. There are one shorter (3.29 Å) and three longer (3.35 Å) Dy–Dy bond lengths. All Dy–Fe bond lengths are 3.22 Å. There are three shorter (3.14 Å) and six longer (3.20 Å) Dy–Al bond lengths. Fe is bonded to six equivalent Dy and six equivalent Al atoms to form FeDy6Al6 cuboctahedra that share corners with six equivalent FeDy6Al6 cuboctahedra, corners with twelve equivalent AlDy6Al4Fe2 cuboctahedra, edges with six equivalent FeDy6Al6 cuboctahedra, and faces with eighteen equivalent AlDy6Al4Fe2 cuboctahedra. All Fe–Al bond lengths are 2.69 Å. Al is bonded to six equivalent Dy, two equivalent Fe, and four equivalent Al atoms to form AlDy6Al4Fe2 cuboctahedra that share corners with four equivalent FeDy6Al6 cuboctahedra, corners with fourteen equivalent AlDy6Al4Fe2 cuboctahedra, edges with six equivalent AlDy6Al4Fe2 cuboctahedra, faces with six equivalent FeDy6Al6 cuboctahedra, and faces with twelve equivalent AlDy6Al4Fe2 cuboctahedra. All Al–Al bond lengths are 2.75 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy2Al3Fe14 by Materials Project

Dy2Fe14Al3 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Dy is bonded in a 10-coordinate geometry to sixteen Fe and three equivalent Al atoms. There are a spread of Dy–Fe bond distances ranging from 3.01–3.25 Å. All Dy–Al bond lengths are 3.29 Å. There are three inequivalent Fe sites. In the first Fe site, Fe is bonded in a 12-coordinate geometry to two equivalent Dy, eight Fe, and two equivalent Al atoms. There are a spread of Fe–Fe bond distances ranging from 2.50–2.75 Å. Both Fe–Al bond lengths are 2.45 Å. In the second Fe site, Fe is bonded to three equivalent Dy, seven Fe, and two equivalent Al atoms to form a mixture of distorted corner, edge, and face-sharing FeDy3Al2Fe7 cuboctahedra. There are two shorter (2.43 Å) and one longer (2.68 Å) Fe–Fe bond lengths. Both Fe–Al bond lengths are 2.46 Å. In the third Fe site, Fe is bonded in a 4-coordinate geometry to one Dy, ten Fe, and three equivalent Al atoms. The Fe–Fe bond length is 2.31 Å. All Fe–Al bond lengths are 2.62 Å. Al is bonded in a 10-coordinate geometry to two equivalent Dy and ten Fe atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy(Al5Fe)2 by Materials Project

DyFe2Al10 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Dy is bonded in a 10-coordinate geometry to four equivalent Fe and sixteen Al atoms. All Dy–Fe bond lengths are 3.41 Å. There are a spread of Dy–Al bond distances ranging from 3.11–3.64 Å. Fe is bonded in a 10-coordinate geometry to two equivalent Dy and ten Al atoms. There are a spread of Fe–Al bond distances ranging from 2.51–2.70 Å. There are five inequivalent Al sites. In the first Al site, Al is bonded in a 2-coordinate geometry to one Dy, 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 Dy, 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 Dy, 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 Dy, two equivalent Fe, and eight Al atoms. There are one shorter (2.58 Å) and one longer (2.80 Å) Al–Al bond lengths. In the fifth Al site, Al is bonded to one Dy, two equivalent Fe, and nine Al atoms to form a mixture of distorted face and corner-sharing AlDyAl9Fe2 cuboctahedra. The Al–Al bond length is 2.70 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy2Al5Fe12 by Materials Project

Dy2Fe12Al5 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Dy sites. In the first Dy site, Dy is bonded in a 6-coordinate geometry to eighteen Fe atoms. There are a spread of Dy–Fe bond distances ranging from 2.89–3.29 Å. In the second Dy site, Dy is bonded in a 8-coordinate geometry to twelve Fe and eight Al atoms. There are a spread of Dy–Fe bond distances ranging from 3.01–3.19 Å. There are a spread of Dy–Al bond distances ranging from 2.95–3.24 Å. There are five inequivalent Fe sites. In the first Fe site, Fe is bonded in a 12-coordinate geometry to three Dy, six Fe, and three Al atoms. There are a spread of Fe–Fe bond distances ranging from 2.45–2.55 Å. There are two shorter (2.49 Å) and one longer (2.69 Å) Fe–Al bond lengths. In the second Fe site, Fe is bonded in a 12-coordinate geometry to three Dy, six Fe, and three Al atoms. There are two shorter (2.54 Å) and two longer (2.56 Å) Fe–Fe bond lengths. There are two shorter (2.49 Å) and one longer (2.69 Å) Fe–Al bond lengths. In the third Fe site, Fe is bonded in a 12-coordinate geometry to two Dy, six Fe, and four Al atoms. There are one shorter (2.54 Å) and one longer (2.80 Å) Fe–Fe bond lengths. There are two shorter (2.52 Å) and two longer (2.94 Å) Fe–Al bond lengths. In the fourth Fe site, Fe is bonded in a 12-coordinate geometry to two Dy, six Fe, and four Al atoms. There are one shorter (2.54 Å) and one longer (2.80 Å) Fe–Fe bond lengths. There are two shorter (2.52 Å) and two longer (2.94 Å) Fe–Al bond lengths. In the fifth Fe site, Fe is bonded in a 12-coordinate geometry to two Dy, six Fe, and four Al atoms. There are two shorter (2.52 Å) and two longer (2.94 Å) Fe–Al bond lengths. There are three inequivalent Al sites. In the first Al site, Al is bonded in a 5-coordinate geometry to one Dy, nine Fe, and four Al atoms. There are one shorter (2.45 Å) and three longer (2.62 Å) Al–Al bond lengths. In the second Al site, Al is bonded in a 12-coordinate geometry to two equivalent Dy, eight Fe, and two equivalent Al atoms. In the third Al site, Al is bonded to two equivalent Dy, eight Fe, and two equivalent Al atoms to form distorted face-sharing AlDy2Al2Fe8 cuboctahedra.

36 MATERIALS SCIENCE↗