BiF3
Alexandria ALEXAlex-ID: agm076478162 · 空间群: P2_1/c (#14)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB3_1138_spg62
BiF3
2025-01-14 13:17:30
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm076478162).
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}
}
晶体结构 3D 渲染
加载 3D 结构...
# CIF generated by HEAS from Alexandria entry agm076478162
data_agm076478162
_cell_length_a 6.99001
_cell_length_b 4.53121
_cell_length_c 8.84920
_cell_angle_alpha 90.00000
_cell_angle_beta 96.25720
_cell_angle_gamma 90.00000
_cell_volume 278.61250
_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 0.74138 0.17444 0.25714 1.00000
Bi2 Bi 0.74138 0.32556 0.75714 1.00000
Bi3 Bi 0.25862 0.67444 0.24286 1.00000
Bi4 Bi 0.25862 0.82556 0.74286 1.00000
F1 F 0.28118 0.83651 0.48586 1.00000
F2 F 0.98335 0.89673 0.16607 1.00000
F3 F 0.98335 0.60327 0.66607 1.00000
F4 F 0.61814 0.85151 0.77860 1.00000
F5 F 0.01665 0.39673 0.33393 1.00000
F6 F 0.61814 0.64849 0.27860 1.00000
F7 F 0.38186 0.35151 0.72140 1.00000
F8 F 0.01665 0.10327 0.83393 1.00000
F9 F 0.71882 0.33651 0.01414 1.00000
F10 F 0.38186 0.14849 0.22140 1.00000
F11 F 0.71882 0.16349 0.51414 1.00000
F12 F 0.28118 0.66349 0.98586 1.00000
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