Cd2BiS4
Alexandria ALEXAlex-ID: agm003453045 · 空间群: Cmcm (#63)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C4_731_spg63
CdS18 Bi2S3 CdS
2022-02-19 22:35:09.889586
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003453045).
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 agm003453045
data_agm003453045
_cell_length_a 3.97106
_cell_length_b 6.85035
_cell_length_c 12.07690
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 106.84859
_cell_volume 314.42697
_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
Cd1 Cd 0.13364 0.26729 0.43839 1.00000
Cd2 Cd 0.86636 0.73271 0.93839 1.00000
Cd3 Cd 0.13364 0.26729 0.06161 1.00000
Cd4 Cd 0.86636 0.73271 0.56161 1.00000
Bi1 Bi 0.60028 0.20055 0.75000 1.00000
Bi2 Bi 0.39972 0.79945 0.25000 1.00000
S1 S 0.77456 0.54912 0.12606 1.00000
S2 S 0.77456 0.54912 0.37394 1.00000
S3 S 0.22544 0.45088 0.87394 1.00000
S4 S 0.22544 0.45088 0.62606 1.00000
S5 S 0.95569 0.91138 0.75000 1.00000
S6 S 0.04431 0.08862 0.25000 1.00000
S7 S 0.50000 0.00000 0.00000 1.00000
S8 S 0.50000 0.00000 0.50000 1.00000
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