In2GaBr3
Alexandria ALEXAlex-ID: agm005642163 · 空间群: Immm (#71)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C3_4_spg71
InGaBr3 Ga InBr
2023-08-18 00:36:35.997756
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005642163).
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 agm005642163
data_agm005642163
_cell_length_a 4.60306
_cell_length_b 6.57127
_cell_length_c 8.06498
_cell_angle_alpha 114.04129
_cell_angle_beta 106.58040
_cell_angle_gamma 89.99999
_cell_volume 211.63177
_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
In1 In 0.16776 0.66775 0.33551 1.00000
In2 In 0.83224 0.33225 0.66449 1.00000
Ga1 Ga 0.50000 0.00000 0.00000 1.00000
Br1 Br 0.50000 0.50000 0.00000 1.00000
Br2 Br 0.15503 0.15506 0.31012 1.00000
Br3 Br 0.84497 0.84494 0.68988 1.00000
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