Cs(Co3S4)2
Alexandria ALEXAlex-ID: agm006038656 · 空间群: R-3 (#148)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB6C8_3_spg148
Cs2S3 Co9S8 Co3S4
2023-08-31 15:25:13.453501
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006038656).
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 agm006038656
data_agm006038656
_cell_length_a 6.62163
_cell_length_b 6.62163
_cell_length_c 6.62163
_cell_angle_alpha 89.17724
_cell_angle_beta 89.17725
_cell_angle_gamma 89.17724
_cell_volume 290.24241
_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 0.00000 0.00000 0.00000 1.00000
Co1 Co 0.58737 0.42744 0.75939 1.00000
Co2 Co 0.42744 0.75939 0.58737 1.00000
Co3 Co 0.75939 0.58737 0.42744 1.00000
Co4 Co 0.41263 0.57256 0.24061 1.00000
Co5 Co 0.57256 0.24061 0.41263 1.00000
Co6 Co 0.24061 0.41263 0.57256 1.00000
S1 S 0.72498 0.72498 0.72498 1.00000
S2 S 0.27502 0.27502 0.27502 1.00000
S3 S 0.59010 0.85624 0.29809 1.00000
S4 S 0.85624 0.29809 0.59010 1.00000
S5 S 0.29809 0.59010 0.85624 1.00000
S6 S 0.40990 0.14376 0.70191 1.00000
S7 S 0.14376 0.70191 0.40990 1.00000
S8 S 0.70191 0.40990 0.14376 1.00000
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