Bi5S5O2
Alexandria ALEXAlex-ID: agm005661885 · 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
A2B5C5_31_spg12
Bi2S2O Bi2S3 Bi
2023-06-19 04:41:12.660445
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005661885).
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 agm005661885
data_agm005661885
_cell_length_a 3.99567
_cell_length_b 6.77150
_cell_length_c 11.29699
_cell_angle_alpha 72.85377
_cell_angle_beta 79.81385
_cell_angle_gamma 72.84032
_cell_volume 277.71805
_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
Bi1 Bi 0.88732 0.82024 0.40513 1.00000
Bi2 Bi 0.35400 0.48110 0.81090 1.00000
Bi3 Bi 0.64600 0.51890 0.18910 1.00000
Bi4 Bi 0.11268 0.17976 0.59487 1.00000
Bi5 Bi 0.00000 0.00000 0.00000 1.00000
S1 S 0.50000 0.50000 0.50000 1.00000
S2 S 0.33778 0.27140 0.05304 1.00000
S3 S 0.25768 0.12916 0.35547 1.00000
S4 S 0.74232 0.87084 0.64453 1.00000
S5 S 0.66222 0.72860 0.94696 1.00000
O1 O 0.95634 0.28597 0.80135 1.00000
O2 O 0.04366 0.71403 0.19865 1.00000
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