CsRb(CoS)4
Alexandria ALEXAlex-ID: agm022013531 · 空间群: P4/mmm (#123)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC4D4_3_spg123
Cs(CoS)4 Rb2S Cs2S Co
2024-09-25 04:55:40.824424
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm022013531).
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 agm022013531
data_agm022013531
_cell_length_a 3.77223
_cell_length_b 3.77223
_cell_length_c 13.62034
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 193.81412
_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 0.50000 0.50000 0.00000 1.00000
Rb1 Rb 0.00000 0.00000 0.50000 1.00000
Co1 Co 0.50000 0.00000 0.25649 1.00000
Co2 Co 0.00000 0.50000 0.74351 1.00000
Co3 Co 0.00000 0.50000 0.25649 1.00000
Co4 Co 0.50000 0.00000 0.74351 1.00000
S1 S 0.00000 0.00000 0.17020 1.00000
S2 S 0.50000 0.50000 0.65674 1.00000
S3 S 0.50000 0.50000 0.34326 1.00000
S4 S 0.00000 0.00000 0.82980 1.00000
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