Cs2CuBiCl6
Alexandria ALEXAlex-ID: agm017196967 · 空间群: P1 (#1)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2D6_857_spg164
Cs(CuCl2)2 Cs3BiCl6 Cs3Bi2Cl9 Cu
2025-02-04 13:50:56
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm017196967).
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 agm017196967
data_agm017196967
_cell_length_a 6.78980
_cell_length_b 7.45273
_cell_length_c 7.59849
_cell_angle_alpha 118.04492
_cell_angle_beta 88.00606
_cell_angle_gamma 91.70573
_cell_volume 339.11018
_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 0.59146 0.29668 0.98398 1.00000
Cs2 Cs 0.05030 0.97811 0.28661 1.00000
Cu1 Cu 0.75348 0.56469 0.61851 1.00000
Bi1 Bi 0.30905 0.65083 0.63308 1.00000
Cl1 Cl 0.13773 0.48390 0.27226 1.00000
Cl2 Cl 0.65160 0.77404 0.50374 1.00000
Cl3 Cl 0.14619 0.00968 0.76643 1.00000
Cl4 Cl 0.99443 0.51000 0.77691 1.00000
Cl5 Cl 0.53171 0.28394 0.49310 1.00000
Cl6 Cl 0.49566 0.78654 0.98858 1.00000
获取直接链接