Cu2S9Cl
Alexandria ALEXAlex-ID: agm101736992 · 空间群: P1 (#1)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C9_922_spg1
Cu2S13 CuS2Cl S8Cl
2025-05-24 01:05:15
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm101736992).
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 agm101736992
data_agm101736992
_cell_length_a 4.58953
_cell_length_b 9.00685
_cell_length_c 10.49983
_cell_angle_alpha 118.34687
_cell_angle_beta 81.24415
_cell_angle_gamma 107.64465
_cell_volume 363.99956
_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 0.05750 0.17111 0.81631 1.00000
Cu2 Cu 0.23996 0.72730 0.46184 1.00000
S1 S 0.50440 0.30689 0.74512 1.00000
S2 S 0.06278 0.37905 0.05099 1.00000
S3 S 0.06957 0.44623 0.42887 1.00000
S4 S 0.42612 0.48244 0.70031 1.00000
S5 S 0.43517 0.77766 0.26463 1.00000
S6 S 0.71651 0.75558 0.52831 1.00000
S7 S 0.46070 0.56614 0.08595 1.00000
S8 S 0.04742 0.98154 0.57488 1.00000
S9 S 0.38008 0.36014 0.46754 1.00000
Cl1 Cl 0.59979 0.04591 0.87526 1.00000
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