LiBi3(SBr3)2
Alexandria ALEXAlex-ID: agm071558040 · 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
AB2C3D6_632_spg212
BiSBr BiBr3 LiBr
2024-09-10 06:19:29.369162
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm071558040).
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 agm071558040
data_agm071558040
_cell_length_a 11.69153
_cell_length_b 11.69153
_cell_length_c 11.69153
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 1598.13586
_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
Li1 Li 0.62500 0.62500 0.62500 1.00000
Li2 Li 0.87500 0.37500 0.12500 1.00000
Li3 Li 0.37500 0.12500 0.87500 1.00000
Li4 Li 0.12500 0.87500 0.37500 1.00000
Bi1 Bi 0.62500 0.11800 0.13200 1.00000
Bi2 Bi 0.87500 0.88200 0.63200 1.00000
Bi3 Bi 0.37500 0.61800 0.36800 1.00000
Bi4 Bi 0.12500 0.38200 0.86800 1.00000
Bi5 Bi 0.13200 0.62500 0.11800 1.00000
Bi6 Bi 0.63200 0.87500 0.88200 1.00000
Bi7 Bi 0.36800 0.37500 0.61800 1.00000
Bi8 Bi 0.86800 0.12500 0.38200 1.00000
Bi9 Bi 0.11800 0.13200 0.62500 1.00000
Bi10 Bi 0.88200 0.63200 0.87500 1.00000
Bi11 Bi 0.61800 0.36800 0.37500 1.00000
Bi12 Bi 0.38200 0.86800 0.12500 1.00000
S1 S 0.86624 0.86624 0.86624 1.00000
S2 S 0.63376 0.13376 0.36624 1.00000
S3 S 0.13376 0.36624 0.63376 1.00000
S4 S 0.36624 0.63376 0.13376 1.00000
S5 S 0.11624 0.61624 0.88376 1.00000
S6 S 0.38376 0.38376 0.38376 1.00000
S7 S 0.61624 0.88376 0.11624 1.00000
S8 S 0.88376 0.11624 0.61624 1.00000
Br1 Br 0.12315 0.87039 0.61659 1.00000
Br2 Br 0.37685 0.12961 0.11659 1.00000
Br3 Br 0.87685 0.37039 0.88341 1.00000
Br4 Br 0.62315 0.62961 0.38341 1.00000
Br5 Br 0.61659 0.12315 0.87039 1.00000
Br6 Br 0.11659 0.37685 0.12961 1.00000
Br7 Br 0.88341 0.87685 0.37039 1.00000
Br8 Br 0.38341 0.62315 0.62961 1.00000
Br9 Br 0.87039 0.61659 0.12315 1.00000
Br10 Br 0.12961 0.11659 0.37685 1.00000
Br11 Br 0.37039 0.88341 0.87685 1.00000
Br12 Br 0.62961 0.38341 0.62315 1.00000
Br13 Br 0.12039 0.87315 0.13341 1.00000
Br14 Br 0.37961 0.12685 0.63341 1.00000
Br15 Br 0.62039 0.62685 0.86659 1.00000
Br16 Br 0.87961 0.37315 0.36659 1.00000
Br17 Br 0.37315 0.36659 0.87961 1.00000
Br18 Br 0.62685 0.86659 0.62039 1.00000
Br19 Br 0.12685 0.63341 0.37961 1.00000
Br20 Br 0.87315 0.13341 0.12039 1.00000
Br21 Br 0.86659 0.62039 0.62685 1.00000
Br22 Br 0.36659 0.87961 0.37315 1.00000
Br23 Br 0.13341 0.12039 0.87315 1.00000
Br24 Br 0.63341 0.37961 0.12685 1.00000
