Cu4HS8
Alexandria ALEXAlex-ID: agm097526477 · 空间群: Pm (#6)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB4C8_2113_spg6
CuS2 H2S5 CuS
2025-06-21 21:43:13
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm097526477).
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 agm097526477
data_agm097526477
_cell_length_a 3.59269
_cell_length_b 9.26271
_cell_length_c 7.92795
_cell_angle_alpha 104.93044
_cell_angle_beta 63.03539
_cell_angle_gamma 89.88033
_cell_volume 225.03021
_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
Cu1 Cu 0.86230 0.00263 0.13691 1.00000
Cu2 Cu 0.96472 0.97543 0.53477 1.00000
Cu3 Cu 0.08846 0.48547 0.91244 1.00000
Cu4 Cu 0.07844 0.48198 0.42222 1.00000
H1 H 0.65031 0.07587 0.84927 1.00000
S1 S 0.50840 0.12489 0.49106 1.00000
S2 S 0.46594 0.37858 0.03497 1.00000
S3 S 0.60222 0.63822 0.39800 1.00000
S4 S 0.60442 0.64520 0.89596 1.00000
S5 S 0.44907 0.14493 0.05026 1.00000
S6 S 0.46322 0.36571 0.53741 1.00000
S7 S 0.37283 0.83977 0.12673 1.00000
S8 S 0.38966 0.84133 0.61001 1.00000
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