BiOF3
Alexandria ALEXAlex-ID: agm005754413 · 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
ABC3_8603_spg14
BiOF3
2023-07-05 13:19:17.699138
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005754413).
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 agm005754413
data_agm005754413
_cell_length_a 7.41413
_cell_length_b 7.74854
_cell_length_c 7.80960
_cell_angle_alpha 108.77818
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 424.77025
_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 0.74995 0.53579 0.47080 1.00000
Bi2 Bi 0.25005 0.46421 0.52920 1.00000
Bi3 Bi 0.24995 0.96421 0.02920 1.00000
Bi4 Bi 0.75005 0.03579 0.97080 1.00000
O1 O 0.91892 0.48933 0.00966 1.00000
O2 O 0.08108 0.51067 0.99034 1.00000
O3 O 0.41892 0.01067 0.49034 1.00000
O4 O 0.58108 0.98933 0.50966 1.00000
F1 F 0.74109 0.27237 0.23526 1.00000
F2 F 0.25891 0.72763 0.76474 1.00000
F3 F 0.24109 0.22763 0.26474 1.00000
F4 F 0.75891 0.77237 0.73526 1.00000
F5 F 0.43916 0.58858 0.39232 1.00000
F6 F 0.56084 0.41142 0.60768 1.00000
F7 F 0.93916 0.91142 0.10768 1.00000
F8 F 0.06084 0.08858 0.89232 1.00000
F9 F 0.06123 0.60460 0.40797 1.00000
F10 F 0.93877 0.39540 0.59203 1.00000
F11 F 0.56123 0.89540 0.09203 1.00000
F12 F 0.43877 0.10460 0.90797 1.00000
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