Co(S4Cl)2
Alexandria ALEXAlex-ID: agm005959632 · 空间群: P-1 (#2)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C8_2206_spg2
Co3S8 SCl S8Cl
2023-09-30 14:10:13
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005959632).
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 agm005959632
data_agm005959632
_cell_length_a 9.71375
_cell_length_b 8.40696
_cell_length_c 7.29512
_cell_angle_alpha 49.31581
_cell_angle_beta 126.92212
_cell_angle_gamma 129.27009
_cell_volume 331.30132
_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
Co1 Co 0.00000 1.00000 0.00000 1.00000
S1 S 0.04262 0.20146 0.61844 1.00000
S2 S 0.00790 0.31929 0.90830 1.00000
S3 S 0.78036 0.40815 0.19530 1.00000
S4 S 0.21964 0.59185 0.80470 1.00000
S5 S 0.99210 0.68071 0.09170 1.00000
S6 S 0.95738 0.79854 0.38156 1.00000
S7 S 0.24801 0.49618 0.57129 1.00000
S8 S 0.75199 0.50382 0.42871 1.00000
Cl1 Cl 0.31026 0.09853 0.21258 1.00000
Cl2 Cl 0.68974 0.90147 0.78742 1.00000
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