Cu2SI
Alexandria ALEXAlex-ID: agm005656145 · 空间群: P-4m2 (#115)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2_6011_spg25
Cu3S2 CuS Cu3I4
2023-07-13 15:06:49.812047
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005656145).
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 agm005656145
data_agm005656145
_cell_length_a 3.94985
_cell_length_b 3.95567
_cell_length_c 5.71879
_cell_angle_alpha 90.01837
_cell_angle_beta 90.02425
_cell_angle_gamma 90.01435
_cell_volume 89.35222
_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 0.76732 0.29580 0.50988 1.00000
Cu2 Cu 0.26702 0.79590 0.88047 1.00000
S1 S 0.76691 0.79596 0.69440 1.00000
I1 I 0.26682 0.29616 0.19446 1.00000
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