CsBrF3
Alexandria ALEXAlex-ID: agm005758157 · 空间群: P2_1/m (#11)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC3_2189_spg11
CsBrF2 CsBrF4
2023-07-03 20:26:38.968458
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005758157).
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 agm005758157
data_agm005758157
_cell_length_a 6.80191
_cell_length_b 5.05259
_cell_length_c 8.07194
_cell_angle_alpha 89.99971
_cell_angle_beta 121.96422
_cell_angle_gamma 90.00050
_cell_volume 235.34902
_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
Cs1 Cs 0.15662 0.25000 0.77595 1.00000
Cs2 Cs 0.84339 0.75000 0.22405 1.00000
Br1 Br 0.42836 0.25000 0.41369 1.00000
Br2 Br 0.57164 0.75000 0.58631 1.00000
F1 F 0.31204 0.00879 0.19828 1.00000
F2 F 0.68795 0.50880 0.80173 1.00000
F3 F 0.22192 0.75001 0.64633 1.00000
F4 F 0.77809 0.24999 0.35367 1.00000
F5 F 0.68796 0.99122 0.80171 1.00000
F6 F 0.31205 0.49120 0.19827 1.00000
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