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DOE OSTI2020

Materials Data on NbAlFe2 by Materials Project

Fe2NbAl is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Nb is bonded in a body-centered cubic geometry to eight equivalent Fe atoms. All Nb–Fe bond lengths are 2.57 Å. Fe is bonded in a body-centered cubic geometry to four equivalent Nb and four equivalent Al atoms. All Fe–Al bond lengths are 2.57 Å. Al is bonded in a body-centered cubic geometry to eight equivalent Fe atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on NbAlFe4 by Materials Project

NbFe4Al is Hexagonal Laves-derived structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Nb is bonded in a 12-coordinate geometry to three equivalent Nb, twelve Fe, and one Al atom. All Nb–Nb bond lengths are 3.02 Å. There are a spread of Nb–Fe bond distances ranging from 2.75–2.90 Å. The Nb–Al bond length is 2.83 Å. There are three inequivalent Fe sites. In the first Fe site, Fe is bonded to six equivalent Fe and six equivalent Al atoms to form FeAl6Fe6 cuboctahedra that share corners with twelve equivalent FeNb3Al3Fe6 cuboctahedra, edges with six equivalent FeAl6Fe6 cuboctahedra, and faces with twenty FeNb6Fe6 cuboctahedra. All Fe–Fe bond lengths are 2.37 Å. All Fe–Al bond lengths are 2.80 Å. In the second Fe site, Fe is bonded to six equivalent Nb and six equivalent Fe atoms to form FeNb6Fe6 cuboctahedra that share corners with twelve equivalent FeNb3Al3Fe6 cuboctahedra, edges with six equivalent FeNb6Fe6 cuboctahedra, and faces with twenty FeAl6Fe6 cuboctahedra. All Fe–Fe bond lengths are 2.40 Å. In the third Fe site, Fe is bonded to three equivalent Nb, six Fe, and three equivalent Al atoms to form FeNb3Al3Fe6 cuboctahedra that share corners with eighteen FeAl6Fe6 cuboctahedra, edges with six equivalent FeNb3Al3Fe6 cuboctahedra, and faces with eighteen FeAl6Fe6 cuboctahedra. There are two shorter (2.36 Å) and two longer (2.44 Å) Fe–Fe bond lengths. There are one shorter (2.71 Å) and two longer (2.82 Å) Fe–Al bond lengths. Al is bonded in a 12-coordinate geometry to one Nb, twelve Fe, and three equivalent Al atoms. All Al–Al bond lengths are 2.90 Å.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Nb3AlFe8 by Materials Project

Nb3Fe8Al is Hexagonal Laves-derived structured and crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. there are three inequivalent Nb sites. In the first Nb site, Nb is bonded in a 12-coordinate geometry to one Nb, twelve Fe, and three equivalent Al atoms. The Nb–Nb bond length is 2.94 Å. There are six shorter (2.78 Å) and six longer (2.80 Å) Nb–Fe bond lengths. All Nb–Al bond lengths are 2.90 Å. In the second Nb site, Nb is bonded in a 12-coordinate geometry to four Nb and twelve Fe atoms. All Nb–Nb bond lengths are 2.97 Å. There are nine shorter (2.78 Å) and three longer (2.87 Å) Nb–Fe bond lengths. In the third Nb site, Nb is bonded in a 12-coordinate geometry to three equivalent Nb, twelve Fe, and one Al atom. There are a spread of Nb–Fe bond distances ranging from 2.74–2.92 Å. The Nb–Al bond length is 2.86 Å. There are four inequivalent Fe sites. In the first Fe site, Fe is bonded to three equivalent Nb, six Fe, and three equivalent Al atoms to form FeNb3Al3Fe6 cuboctahedra that share corners with twelve FeNb4Al2Fe6 cuboctahedra, edges with six equivalent FeNb3Al3Fe6 cuboctahedra, and faces with twenty FeNb6Fe6 cuboctahedra. There are three shorter (2.38 Å) and three longer (2.42 Å) Fe–Fe bond lengths. All Fe–Al bond lengths are 2.77 Å. In the second Fe site, Fe is bonded to six Nb and six Fe atoms to form FeNb6Fe6 cuboctahedra that share corners with twelve FeNb4Al2Fe6 cuboctahedra, edges with six equivalent FeNb6Fe6 cuboctahedra, and faces with twenty FeNb3Al3Fe6 cuboctahedra. There are three shorter (2.38 Å) and three longer (2.47 Å) Fe–Fe bond lengths. In the third Fe site, Fe is bonded to four Nb, six Fe, and two equivalent Al atoms to form FeNb4Al2Fe6 cuboctahedra that share corners with eighteen FeNb3Al3Fe6 cuboctahedra, edges with six FeNb5AlFe6 cuboctahedra, and faces with eighteen FeNb3Al3Fe6 cuboctahedra. There are two shorter (2.34 Å) and two longer (2.40 Å) Fe–Fe bond lengths. Both Fe–Al bond lengths are 2.79 Å. In the fourth Fe site, Fe is bonded to five Nb, six Fe, and one Al atom to form FeNb5AlFe6 cuboctahedra that share corners with eighteen FeNb3Al3Fe6 cuboctahedra, edges with six FeNb5AlFe6 cuboctahedra, and faces with eighteen FeNb3Al3Fe6 cuboctahedra. There are two shorter (2.33 Å) and two longer (2.42 Å) Fe–Fe bond lengths. The Fe–Al bond length is 2.78 Å. Al is bonded in a 12-coordinate geometry to four Nb and twelve Fe atoms.

36 MATERIALS SCIENCE↗