Ga(BiI3)2
Alexandria ALEXAlex-ID: agm003500526 · 空间群: C2/c (#15)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C6_1161_spg15
Ga2I3 BiI3 Bi
2022-02-24 18:44:37.129138
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003500526).
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}
}
晶体结构 3D 渲染
加载 3D 结构...
# CIF generated by HEAS from Alexandria entry agm003500526
data_agm003500526
_cell_length_a 12.65786
_cell_length_b 10.98723
_cell_length_c 10.98723
_cell_angle_alpha 77.79314
_cell_angle_beta 60.25078
_cell_angle_gamma 60.25078
_cell_volume 1150.58611
_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 0.25000 0.09950 0.90050 1.00000
Ga2 Ga 0.75000 0.90050 0.09950 1.00000
Bi1 Bi 0.26476 0.57638 0.68140 1.00000
Bi2 Bi 0.23524 0.31860 0.42362 1.00000
Bi3 Bi 0.73524 0.42362 0.31860 1.00000
Bi4 Bi 0.76476 0.68140 0.57638 1.00000
I1 I 0.52466 0.62542 0.60350 1.00000
I2 I 0.97534 0.39650 0.37458 1.00000
I3 I 0.47534 0.37458 0.39650 1.00000
I4 I 0.02466 0.60350 0.62542 1.00000
I5 I 0.80013 0.88013 0.35819 1.00000
I6 I 0.69987 0.64181 0.11987 1.00000
I7 I 0.19987 0.11987 0.64181 1.00000
I8 I 0.30013 0.35819 0.88013 1.00000
I9 I 0.07332 0.82060 0.88613 1.00000
I10 I 0.42668 0.11387 0.17940 1.00000
I11 I 0.92668 0.17940 0.11387 1.00000
I12 I 0.57332 0.88613 0.82060 1.00000
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