Hf5Zr2Sb5
Alexandria ALEXAlex-ID: agm003374569 · 空间群: C2/m (#12)
基础信息
组成
能量与稳定性
电子结构
其他信息
A2B5C5_20_spg12
HfZrSb HfSb
2022-02-08 22:18:48.955872
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003374569).
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}
}
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# CIF generated by HEAS from Alexandria entry agm003374569
data_agm003374569
_cell_length_a 3.92358
_cell_length_b 7.37664
_cell_length_c 11.01749
_cell_angle_alpha 117.12755
_cell_angle_beta 90.00000
_cell_angle_gamma 105.42321
_cell_volume 270.83200
_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 0.00000 0.50000 1.00000
Hf2 Hf 0.66300 0.32600 0.00145 1.00000
Hf3 Hf 0.62444 0.24888 0.26534 1.00000
Hf4 Hf 0.37556 0.75112 0.73466 1.00000
Hf5 Hf 0.33700 0.67400 0.99855 1.00000
Zr1 Zr 0.06393 0.12786 0.75750 1.00000
Zr2 Zr 0.93607 0.87214 0.24250 1.00000
Sb1 Sb 0.14887 0.29774 0.48666 1.00000
Sb2 Sb 0.72410 0.44820 0.76961 1.00000
Sb3 Sb 0.27590 0.55180 0.23039 1.00000
Sb4 Sb 0.85113 0.70226 0.51334 1.00000
Sb5 Sb 0.00000 0.00000 0.00000 1.00000
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