Cs4Br2F
Alexandria ALEXAlex-ID: agm096338482 · 空间群: Pm (#6)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C4_114_spg123
CsBr Cs CsF
2025-04-10 18:39:13
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm096338482).
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 agm096338482
data_agm096338482
_cell_length_a 5.28081
_cell_length_b 7.29764
_cell_length_c 12.04336
_cell_angle_alpha 88.59962
_cell_angle_beta 90.00181
_cell_angle_gamma 89.91613
_cell_volume 463.98129
_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 0.21427 0.60439 0.14403 1.00000
Cs2 Cs 0.71425 0.98494 0.91453 1.00000
Cs3 Cs 0.71367 0.01099 0.28148 1.00000
Cs4 Cs 0.21520 0.49551 0.58049 1.00000
Br1 Br 0.21364 0.13211 0.09314 1.00000
Br2 Br 0.71483 0.51041 0.38642 1.00000
F1 F 0.71416 0.76165 0.09991 1.00000
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