Bi8HCl6
Alexandria ALEXAlex-ID: agm072898554 · 空间群: P1 (#1)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB6C8_991_spg1
BiH4Cl Bi BiCl3
2024-10-06 12:42:31.581892
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm072898554).
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 agm072898554
data_agm072898554
_cell_length_a 7.06725
_cell_length_b 8.36209
_cell_length_c 9.94536
_cell_angle_alpha 94.84168
_cell_angle_beta 115.50149
_cell_angle_gamma 78.95048
_cell_volume 520.64459
_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
Bi1 Bi 0.65266 0.00716 0.94917 1.00000
Bi2 Bi 0.26808 0.12356 0.15061 1.00000
Bi3 Bi 0.75535 0.41822 0.57966 1.00000
Bi4 Bi 0.89260 0.73164 0.56497 1.00000
Bi5 Bi 0.31067 0.48413 0.65049 1.00000
Bi6 Bi 0.23341 0.49012 0.31774 1.00000
Bi7 Bi 0.07110 0.22433 0.43310 1.00000
Bi8 Bi 0.71844 0.53024 0.27653 1.00000
H1 H 0.95771 0.12681 0.04517 1.00000
Cl1 Cl 0.84682 0.71271 0.95366 1.00000
Cl2 Cl 0.73633 0.00057 0.25111 1.00000
Cl3 Cl 0.59530 0.07039 0.67534 1.00000
Cl4 Cl 0.36160 0.31394 0.95937 1.00000
Cl5 Cl 0.29411 0.89562 0.88568 1.00000
Cl6 Cl 0.30583 0.87056 0.30739 1.00000
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