Hf5ZrSb6
Alexandria ALEXAlex-ID: agm003678060 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB5C6_83_spg12
ZrSb HfSb
2022-04-10 05:51:44.571735
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003678060).
Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620
@article{Cavignac2026Alexandria,
author = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
and Marques, Miguel A. L.},
title = {{AI}-Driven expansion and application of the {A}lexandria database},
journal = {Journal of Physics: Materials},
year = {2026},
volume = {9},
number = {2},
pages = {025014},
doi = {10.1088/2515-7639/ae6620},
url = {https://doi.org/10.1088/2515-7639/ae6620}
}
3D Crystal Structure Rendering
Loading 3D structure…
# CIF generated by HEAS from Alexandria entry agm003678060
data_agm003678060
_cell_length_a 7.04635
_cell_length_b 7.19251
_cell_length_c 7.11329
_cell_angle_alpha 59.63092
_cell_angle_beta 81.04680
_cell_angle_gamma 72.07166
_cell_volume 295.93843
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Hf1 Hf 0.50000 0.13051 0.73898 1.00000
Hf2 Hf 1.00000 0.31287 0.37427 1.00000
Hf3 Hf 0.50000 0.50000 0.00000 1.00000
Hf4 Hf 0.00000 0.68713 0.62573 1.00000
Hf5 Hf 0.50000 0.86949 0.26102 1.00000
Zr1 Zr 0.00000 0.00000 0.00000 1.00000
Sb1 Sb 0.72819 0.09397 0.34471 1.00000
Sb2 Sb 0.27181 0.56132 0.34471 1.00000
Sb3 Sb 0.21366 0.28537 0.00000 1.00000
Sb4 Sb 0.78634 0.71463 1.00000 1.00000
Sb5 Sb 0.72819 0.43868 0.65529 1.00000
Sb6 Sb 0.27181 0.90603 0.65529 1.00000
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