CsBiIF3
Alexandria ALEXAlex-ID: agm002270525 · 空间群: C2/m (#12)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABCD3_168_spg12
CsBi2F7 Cs3Bi2I9 CsI
2018-12-21 01:10:06
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm002270525).
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
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# CIF generated by HEAS from Alexandria entry agm002270525
data_agm002270525
_cell_length_a 4.43322
_cell_length_b 8.41483
_cell_length_c 10.45976
_cell_angle_alpha 110.78491
_cell_angle_beta 90.42211
_cell_angle_gamma 105.39233
_cell_volume 349.48018
_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 0.89919 0.29671 0.61834 1.00000
Cs2 Cs 0.10081 0.70329 0.38166 1.00000
I1 I 0.64327 0.80123 0.08001 1.00000
I2 I 0.35673 0.19877 0.91999 1.00000
Bi1 Bi 0.32585 0.16002 0.22163 1.00000
Bi2 Bi 0.67415 0.83998 0.77837 1.00000
F1 F 0.53124 0.55737 0.67940 1.00000
F2 F 0.69505 0.88801 0.58794 1.00000
F3 F 0.30495 0.11199 0.41206 1.00000
F4 F 0.46876 0.44263 0.32060 1.00000
F5 F 0.13565 0.76402 0.72219 1.00000
F6 F 0.86435 0.23598 0.27781 1.00000
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