CrBi2S2Cl3O7
Alexandria ALEXAlex-ID: agm010734616 · 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
AB2C2D3E7_1_spg11
BiClO Cr2(SO4)3 BiSCl BiCl3
2024-08-18 10:55:04.297800
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm010734616).
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 agm010734616
data_agm010734616
_cell_length_a 7.04519
_cell_length_b 8.69997
_cell_length_c 8.74696
_cell_angle_alpha 73.71466
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 514.61583
_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
Cr1 Cr 0.00000 0.00000 0.50000 1.00000
Cr2 Cr 0.50000 0.00000 0.50000 1.00000
Bi1 Bi 0.75000 0.30816 0.24906 1.00000
Bi2 Bi 0.25000 0.69184 0.75094 1.00000
Bi3 Bi 0.75000 0.22933 0.73582 1.00000
Bi4 Bi 0.25000 0.77067 0.26418 1.00000
S1 S 0.75000 0.78183 0.79961 1.00000
S2 S 0.25000 0.21817 0.20039 1.00000
S3 S 0.75000 0.91096 0.22366 1.00000
S4 S 0.25000 0.08904 0.77634 1.00000
Cl1 Cl 0.75000 0.47388 0.47969 1.00000
Cl2 Cl 0.25000 0.52612 0.52031 1.00000
Cl3 Cl 0.99066 0.38325 0.87703 1.00000
Cl4 Cl 0.49066 0.61675 0.12297 1.00000
Cl5 Cl 0.00934 0.61675 0.12297 1.00000
Cl6 Cl 0.50934 0.38325 0.87703 1.00000
O1 O 0.07409 0.19946 0.32145 1.00000
O2 O 0.57409 0.80054 0.67855 1.00000
O3 O 0.92591 0.80054 0.67855 1.00000
O4 O 0.42591 0.19946 0.32145 1.00000
O5 O 0.07465 0.11900 0.66050 1.00000
O6 O 0.57465 0.88100 0.33950 1.00000
O7 O 0.92535 0.88100 0.33950 1.00000
O8 O 0.42535 0.11900 0.66050 1.00000
O9 O 0.75000 0.11384 0.48258 1.00000
O10 O 0.25000 0.88616 0.51742 1.00000
O11 O 0.75000 0.09160 0.13944 1.00000
O12 O 0.25000 0.90840 0.86056 1.00000
O13 O 0.75000 0.93033 0.85389 1.00000
O14 O 0.25000 0.06967 0.14611 1.00000
