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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on HoAl3 by Materials Project

HoAl3 is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Ho is bonded to twelve equivalent Al atoms to form HoAl12 cuboctahedra that share corners with twelve equivalent HoAl12 cuboctahedra, edges with twenty-four equivalent AlHo4Al8 cuboctahedra, faces with six equivalent HoAl12 cuboctahedra, and faces with twelve equivalent AlHo4Al8 cuboctahedra. All Ho–Al bond lengths are 3.00 Å. Al is bonded to four equivalent Ho and eight equivalent Al atoms to form distorted AlHo4Al8 cuboctahedra that share corners with twelve equivalent AlHo4Al8 cuboctahedra, edges with eight equivalent HoAl12 cuboctahedra, edges with sixteen equivalent AlHo4Al8 cuboctahedra, faces with four equivalent HoAl12 cuboctahedra, and faces with fourteen equivalent AlHo4Al8 cuboctahedra. All Al–Al bond lengths are 3.00 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HoAl3 by Materials Project

HoAl3 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are three inequivalent Ho sites. In the first Ho site, Ho is bonded to twelve Al atoms to form HoAl12 cuboctahedra that share corners with twelve HoAl12 cuboctahedra, edges with fifteen AlHo4Al8 cuboctahedra, faces with six HoAl12 cuboctahedra, and faces with six AlHo4Al8 cuboctahedra. There are a spread of Ho–Al bond distances ranging from 2.97–3.05 Å. In the second Ho site, Ho is bonded to twelve Al atoms to form HoAl12 cuboctahedra that share corners with six equivalent AlHo4Al8 cuboctahedra, corners with nine HoAl12 cuboctahedra, edges with twelve equivalent AlHo4Al8 cuboctahedra, faces with seven HoAl12 cuboctahedra, and faces with nine equivalent AlHo4Al8 cuboctahedra. There are a spread of Ho–Al bond distances ranging from 3.02–3.04 Å. In the third Ho site, Ho is bonded to twelve Al atoms to form HoAl12 cuboctahedra that share corners with six equivalent HoAl12 cuboctahedra, corners with twelve equivalent AlHo4Al8 cuboctahedra, edges with six equivalent AlHo4Al8 cuboctahedra, faces with six equivalent AlHo4Al8 cuboctahedra, and faces with eight HoAl12 cuboctahedra. There are six shorter (3.04 Å) and six longer (3.07 Å) Ho–Al bond lengths. There are three inequivalent Al sites. In the first Al site, Al is bonded in a 10-coordinate geometry to four Ho and six Al atoms. There are a spread of Al–Al bond distances ranging from 2.73–2.95 Å. In the second Al site, Al is bonded to four Ho and eight Al atoms to form distorted AlHo4Al8 cuboctahedra that share corners with four equivalent HoAl12 cuboctahedra, corners with fourteen AlHo4Al8 cuboctahedra, edges with four equivalent AlHo4Al8 cuboctahedra, edges with six HoAl12 cuboctahedra, faces with four HoAl12 cuboctahedra, and faces with six AlHo4Al8 cuboctahedra. All Al–Al bond lengths are 3.04 Å. In the third Al site, Al is bonded to four Ho and eight Al atoms to form distorted AlHo4Al8 cuboctahedra that share corners with two equivalent HoAl12 cuboctahedra, corners with ten AlHo4Al8 cuboctahedra, edges with seven HoAl12 cuboctahedra, edges with eight equivalent AlHo4Al8 cuboctahedra, faces with four HoAl12 cuboctahedra, and faces with ten AlHo4Al8 cuboctahedra. There are a spread of Al–Al bond distances ranging from 2.95–3.07 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HoAl3 by Materials Project

HoAl3 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Ho sites. In the first Ho site, Ho is bonded to twelve Al atoms to form HoAl12 cuboctahedra that share corners with six equivalent HoAl12 cuboctahedra, edges with six equivalent AlHo4Al8 cuboctahedra, faces with six equivalent AlHo4Al8 cuboctahedra, and faces with eight equivalent HoAl12 cuboctahedra. There are six shorter (3.06 Å) and six longer (3.08 Å) Ho–Al bond lengths. In the second Ho site, Ho is bonded to twelve Al atoms to form HoAl12 cuboctahedra that share corners with six equivalent AlHo4Al8 cuboctahedra, corners with nine equivalent HoAl12 cuboctahedra, edges with six equivalent AlHo4Al8 cuboctahedra, faces with three equivalent AlHo4Al8 cuboctahedra, and faces with seven HoAl12 cuboctahedra. There are a spread of Ho–Al bond distances ranging from 3.02–3.09 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded in a 10-coordinate geometry to four Ho and six Al atoms. There are a spread of Al–Al bond distances ranging from 2.73–2.88 Å. In the second Al site, Al is bonded to four Ho and eight Al atoms to form distorted AlHo4Al8 cuboctahedra that share corners with four equivalent HoAl12 cuboctahedra, corners with six equivalent AlHo4Al8 cuboctahedra, edges with four equivalent AlHo4Al8 cuboctahedra, edges with six HoAl12 cuboctahedra, faces with four HoAl12 cuboctahedra, and faces with four equivalent AlHo4Al8 cuboctahedra. All Al–Al bond lengths are 3.08 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HoAl3 by Materials Project

HoAl3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ho is bonded to twelve equivalent Al atoms to form a mixture of distorted face and corner-sharing HoAl12 cuboctahedra. There are six shorter (3.06 Å) and six longer (3.12 Å) Ho–Al bond lengths. Al is bonded in a 10-coordinate geometry to four equivalent Ho and six equivalent Al atoms. There are two shorter (2.77 Å) and four longer (2.81 Å) Al–Al bond lengths.

36 MATERIALS SCIENCE↗