Cu2SeI2
Alexandria ALEXAlex-ID: agm005406815 · 空间群: C2 (#5)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C2_515_spg166
CuSe2I CuSe Cu3I4
2023-03-01 17:30:20.183790
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005406815).
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 agm005406815
data_agm005406815
_cell_length_a 3.86252
_cell_length_b 3.86350
_cell_length_c 9.91261
_cell_angle_alpha 86.54490
_cell_angle_beta 86.11660
_cell_angle_gamma 66.55730
_cell_volume 135.31308
_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 0.74507 0.73187 0.53170 1.00000
Cu2 Cu 0.10238 0.10055 0.83721 1.00000
Se1 Se 0.25897 0.58083 0.68442 1.00000
I1 I 0.17147 0.02492 0.37897 1.00000
I2 I 0.80106 0.67946 0.98940 1.00000
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