Cu2SeBr3
Alexandria ALEXAlex-ID: agm005838017 · 空间群: C2/m (#12)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C3_2358_spg12
CuBr2 Cu3Br4 CuSe2Br
2023-08-17 18:43:20.217657
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005838017).
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 agm005838017
data_agm005838017
_cell_length_a 3.90414
_cell_length_b 7.26073
_cell_length_c 15.75817
_cell_angle_alpha 55.68900
_cell_angle_beta 90.00071
_cell_angle_gamma 105.59716
_cell_volume 348.87198
_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 0.82734 0.65469 0.41106 1.00000
Cu2 Cu 0.17266 0.34531 0.58894 1.00000
Cu3 Cu 0.04938 0.09875 0.10766 1.00000
Cu4 Cu 0.95062 0.90125 0.89234 1.00000
Se1 Se 0.58247 0.16494 0.00286 1.00000
Se2 Se 0.41753 0.83506 0.99714 1.00000
Br1 Br 0.81810 0.63619 0.84456 1.00000
Br2 Br 0.84654 0.69309 0.25180 1.00000
Br3 Br 0.60460 0.20920 0.54590 1.00000
Br4 Br 0.18190 0.36381 0.15544 1.00000
Br5 Br 0.39540 0.79080 0.45410 1.00000
Br6 Br 0.15346 0.30691 0.74820 1.00000
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