Cs2CoCuS4
Alexandria ALEXAlex-ID: agm004769736 · 空间群: Fddd (#70)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2D4_370_spg70
Co9Cu3S16 Cs2S3 CsCuS Co9S8
2023-01-30 13:02:35.587741
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004769736).
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 agm004769736
data_agm004769736
_cell_length_a 5.68417
_cell_length_b 7.39695
_cell_length_c 12.52202
_cell_angle_alpha 84.99710
_cell_angle_beta 76.88143
_cell_angle_gamma 67.40443
_cell_volume 473.39494
_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 0.17777 0.00000 0.64446 1.00000
Cs2 Cs 0.82223 1.00000 0.35554 1.00000
Cs3 Cs 0.57223 0.50000 0.85554 1.00000
Cs4 Cs 0.92777 0.50000 0.14446 1.00000
Co1 Co 0.25000 0.50000 0.50000 1.00000
Co2 Co 0.50000 0.00000 0.00000 1.00000
Cu1 Cu 0.75000 0.50000 0.50000 1.00000
Cu2 Cu 0.00000 0.00000 0.00000 1.00000
S1 S 0.30874 0.82840 0.09709 1.00000
S2 S 0.23423 0.17160 0.90291 1.00000
S3 S 0.86286 0.82840 0.90291 1.00000
S4 S 0.59417 0.17160 0.09709 1.00000
S5 S 0.44126 0.67160 0.40291 1.00000
S6 S 0.51577 0.32840 0.59709 1.00000
S7 S 0.88714 0.67160 0.59709 1.00000
S8 S 0.15583 0.32840 0.40291 1.00000
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