Cs2(BiS2)3
Alexandria ALEXAlex-ID: agm005603149 · 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
A2B3C6_239_spg12
Cs2S5 CsBiS2 Cs2Bi4S7
2023-06-14 19:18:20.505164
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005603149).
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}
}
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# CIF generated by HEAS from Alexandria entry agm005603149
data_agm005603149
_cell_length_a 7.08163
_cell_length_b 7.08305
_cell_length_c 8.73164
_cell_angle_alpha 82.21842
_cell_angle_beta 74.28524
_cell_angle_gamma 60.00663
_cell_volume 365.14456
_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 0.16655 0.66689 0.50000 1.00000
Cs2 Cs 0.83345 0.33311 0.50000 1.00000
Bi1 Bi 0.00000 0.00000 0.00000 1.00000
Bi2 Bi 0.33290 0.33420 1.00000 1.00000
Bi3 Bi 0.66710 0.66580 0.00000 1.00000
S1 S 0.39541 0.66550 0.81384 1.00000
S2 S 0.73046 1.00000 0.81296 1.00000
S3 S 0.06091 0.33450 0.81384 1.00000
S4 S 0.26954 0.00000 0.18704 1.00000
S5 S 0.60459 0.33450 0.18616 1.00000
S6 S 0.93909 0.66550 0.18616 1.00000
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