InBr2
Alexandria ALEXAlex-ID: agm002201402 · 空间群: I4_1/a (#88)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2_524_spg88
InBr2
2018-07-17 02:09:52
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm002201402).
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 agm002201402
data_agm002201402
_cell_length_a 7.31192
_cell_length_b 7.31094
_cell_length_c 9.90558
_cell_angle_alpha 111.62035
_cell_angle_beta 111.59881
_cell_angle_gamma 89.97815
_cell_volume 452.06543
_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
Br1 Br 0.29400 0.44898 0.08656 1.00000
Br2 Br 0.63748 0.79413 0.58663 1.00000
Br3 Br 0.94890 0.29275 0.58659 1.00000
Br4 Br 0.79286 0.13770 0.08676 1.00000
Br5 Br 0.20709 0.86227 0.91323 1.00000
Br6 Br 0.05111 0.70720 0.41340 1.00000
Br7 Br 0.36250 0.20590 0.41337 1.00000
Br8 Br 0.70601 0.55102 0.91344 1.00000
In1 In 0.62559 0.87457 0.25000 1.00000
In2 In 0.37441 0.12543 0.75002 1.00000
In3 In 0.12501 0.37479 0.25002 1.00000
In4 In 0.87504 0.62526 0.75005 1.00000
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