Ga4Br2Cl5
Alexandria ALEXAlex-ID: agm005659809 · 空间群: P-1 (#2)
基础信息
组成
能量与稳定性
电子结构
其他信息
A2B4C5_751_spg2
GaBr GaBr2 GaCl2
2023-06-24 19:39:38.933826
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005659809).
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 agm005659809
data_agm005659809
_cell_length_a 9.72315
_cell_length_b 6.84353
_cell_length_c 12.97598
_cell_angle_alpha 63.80428
_cell_angle_beta 58.80740
_cell_angle_gamma 30.71378
_cell_volume 377.22789
_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
Ga1 Ga 0.66943 0.61534 0.30848 1.00000
Ga2 Ga 0.33057 0.38466 0.69152 1.00000
Ga3 Ga 0.61172 0.98725 0.83746 1.00000
Ga4 Ga 0.38828 0.01275 0.16254 1.00000
Br1 Br 0.14375 0.31089 0.67021 1.00000
Br2 Br 0.85625 0.68911 0.32979 1.00000
Cl1 Cl 0.87177 0.00937 0.78679 1.00000
Cl2 Cl 0.12823 0.99063 0.21321 1.00000
Cl3 Cl 0.50000 0.50000 0.50000 1.00000
Cl4 Cl 0.75813 0.53452 0.98807 1.00000
Cl5 Cl 0.24187 0.46548 0.01193 1.00000
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