Bi2SeCl2
Alexandria ALEXAlex-ID: agm003397142 · 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
AB2C2_1530_spg12
BiSeCl Bi BiCl3
2022-02-10 03:47:38.773703
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003397142).
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 agm003397142
data_agm003397142
_cell_length_a 4.34605
_cell_length_b 8.70699
_cell_length_c 8.95241
_cell_angle_alpha 103.27579
_cell_angle_beta 104.04777
_cell_angle_gamma 90.00000
_cell_volume 319.29667
_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 0.18449 0.94535 0.36898 1.00000
Bi2 Bi 0.81551 0.05465 0.63102 1.00000
Bi3 Bi 0.37314 0.54124 0.74629 1.00000
Bi4 Bi 0.62686 0.45876 0.25371 1.00000
Se1 Se 0.21634 0.64163 0.43267 1.00000
Se2 Se 0.78366 0.35837 0.56733 1.00000
Cl1 Cl 0.10952 0.22399 0.21903 1.00000
Cl2 Cl 0.89048 0.77601 0.78097 1.00000
Cl3 Cl 0.45083 0.30228 0.90166 1.00000
Cl4 Cl 0.54917 0.69772 0.09834 1.00000
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