CsBrCl2
Alexandria ALEXAlex-ID: agm093043872 · 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
ABC2_54_spg129
CsBrCl2
2025-06-30 22:27:57
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm093043872).
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 agm093043872
data_agm093043872
_cell_length_a 6.40880
_cell_length_b 5.56133
_cell_length_c 10.27930
_cell_angle_alpha 90.00000
_cell_angle_beta 96.59400
_cell_angle_gamma 90.00000
_cell_volume 363.94524
_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 0.43433 0.75000 0.74771 1.00000
Cs2 Cs 0.56567 0.25000 0.25229 1.00000
Br1 Br 0.02225 0.75000 0.23346 1.00000
Br2 Br 0.97775 0.25000 0.76654 1.00000
Cl1 Cl 0.28386 0.25000 0.92769 1.00000
Cl2 Cl 0.71614 0.75000 0.07231 1.00000
Cl3 Cl 0.32840 0.75000 0.39609 1.00000
Cl4 Cl 0.67160 0.25000 0.60391 1.00000
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