BiH6C
Alexandria ALEXAlex-ID: agm071308630 · 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
ABC6_1361_spg212
H4C BiH2
2024-10-21 22:04:14.801330
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm071308630).
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 agm071308630
data_agm071308630
_cell_length_a 8.64692
_cell_length_b 8.64692
_cell_length_c 8.64692
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 646.52241
_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
Bi1 Bi 0.12500 0.12500 0.12500 1.00000
Bi2 Bi 0.37500 0.87500 0.62500 1.00000
Bi3 Bi 0.87500 0.62500 0.37500 1.00000
Bi4 Bi 0.62500 0.37500 0.87500 1.00000
H1 H 0.47071 0.17977 0.97103 1.00000
H2 H 0.02929 0.82023 0.47103 1.00000
H3 H 0.52929 0.67977 0.52897 1.00000
H4 H 0.97071 0.32023 0.02897 1.00000
H5 H 0.97103 0.47071 0.17977 1.00000
H6 H 0.47103 0.02929 0.82023 1.00000
H7 H 0.52897 0.52929 0.67977 1.00000
H8 H 0.02897 0.97071 0.32023 1.00000
H9 H 0.17977 0.97103 0.47071 1.00000
H10 H 0.82023 0.47103 0.02929 1.00000
H11 H 0.67977 0.52897 0.52929 1.00000
H12 H 0.32023 0.02897 0.97071 1.00000
H13 H 0.42977 0.22071 0.77897 1.00000
H14 H 0.07023 0.77929 0.27897 1.00000
H15 H 0.92977 0.27929 0.22103 1.00000
H16 H 0.57023 0.72071 0.72103 1.00000
H17 H 0.72071 0.72103 0.57023 1.00000
H18 H 0.27929 0.22103 0.92977 1.00000
H19 H 0.77929 0.27897 0.07023 1.00000
H20 H 0.22071 0.77897 0.42977 1.00000
H21 H 0.22103 0.92977 0.27929 1.00000
H22 H 0.72103 0.57023 0.72071 1.00000
H23 H 0.77897 0.42977 0.22071 1.00000
H24 H 0.27897 0.07023 0.77929 1.00000
C1 C 0.62500 0.62500 0.62500 1.00000
C2 C 0.87500 0.37500 0.12500 1.00000
C3 C 0.37500 0.12500 0.87500 1.00000
C4 C 0.12500 0.87500 0.37500 1.00000
