SbBrCl2
Alexandria ALEXAlex-ID: agm079673281 · 空间群: P-1 (#2)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2_12421_spg2
SbBr3 SbCl3
2025-02-01 23:59:25
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm079673281).
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 agm079673281
data_agm079673281
_cell_length_a 11.27655
_cell_length_b 11.26383
_cell_length_c 11.28808
_cell_angle_alpha 88.31397
_cell_angle_beta 91.15524
_cell_angle_gamma 91.77408
_cell_volume 1432.20507
_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
Sb1 Sb 0.67611 0.91988 0.01433 1.00000
Sb2 Sb 0.32352 0.07860 0.98486 1.00000
Sb3 Sb 0.98801 0.32268 0.92280 1.00000
Sb4 Sb 0.01293 0.67714 0.07809 1.00000
Sb5 Sb 0.92437 0.98682 0.67823 1.00000
Sb6 Sb 0.07514 0.01568 0.32121 1.00000
Br1 Br 0.17123 0.54026 0.99614 1.00000
Br2 Br 0.83001 0.45913 0.00592 1.00000
Br3 Br 0.00263 0.82999 0.53766 1.00000
Br4 Br 0.99427 0.17262 0.45990 1.00000
Br5 Br 0.53662 0.00144 0.17053 1.00000
Br6 Br 0.46101 0.99336 0.82905 1.00000
Cl1 Cl 0.01469 0.59998 0.27530 1.00000
Cl2 Cl 0.11603 0.16929 0.16599 1.00000
Cl3 Cl 0.88555 0.83277 0.83333 1.00000
Cl4 Cl 0.98506 0.40007 0.72563 1.00000
Cl5 Cl 0.27252 0.01791 0.39641 1.00000
Cl6 Cl 0.17124 0.12155 0.83101 1.00000
Cl7 Cl 0.82875 0.87873 0.16811 1.00000
Cl8 Cl 0.72608 0.98537 0.60566 1.00000
Cl9 Cl 0.16526 0.83350 0.11745 1.00000
Cl10 Cl 0.59843 0.72234 0.01595 1.00000
Cl11 Cl 0.40484 0.27480 0.98208 1.00000
Cl12 Cl 0.83569 0.16612 0.88437 1.00000
