InBr
Alexandria ALEXAlex-ID: agm071234971 · 空间群: P4_332 (#212)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB_11360_spg212
InBr
2024-08-05 21:52:55.533096
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm071234971).
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 agm071234971
data_agm071234971
_cell_length_a 14.03769
_cell_length_b 14.03769
_cell_length_c 14.03769
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 2766.22399
_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 0.62500 0.22003 0.02997 1.00000
In2 In 0.87500 0.77997 0.52997 1.00000
In3 In 0.37500 0.72003 0.47003 1.00000
In4 In 0.12500 0.27997 0.97003 1.00000
In5 In 0.02997 0.62500 0.22003 1.00000
In6 In 0.52997 0.87500 0.77997 1.00000
In7 In 0.47003 0.37500 0.72003 1.00000
In8 In 0.97003 0.12500 0.27997 1.00000
In9 In 0.22003 0.02997 0.62500 1.00000
In10 In 0.77997 0.52997 0.87500 1.00000
In11 In 0.72003 0.47003 0.37500 1.00000
In12 In 0.27997 0.97003 0.12500 1.00000
Br1 Br 0.62500 0.49992 0.75008 1.00000
Br2 Br 0.87500 0.50008 0.25008 1.00000
Br3 Br 0.37500 0.99992 0.74992 1.00000
Br4 Br 0.12500 0.00008 0.24992 1.00000
Br5 Br 0.75008 0.62500 0.49992 1.00000
Br6 Br 0.25008 0.87500 0.50008 1.00000
Br7 Br 0.74992 0.37500 0.99992 1.00000
Br8 Br 0.24992 0.12500 0.00008 1.00000
Br9 Br 0.49992 0.75008 0.62500 1.00000
Br10 Br 0.50008 0.25008 0.87500 1.00000
Br11 Br 0.99992 0.74992 0.37500 1.00000
Br12 Br 0.00008 0.24992 0.12500 1.00000
