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Sb2(BrCl)3

Alexandria ALEX

Alex-ID: agm080558517 · 空间群: P1 (#1)

基础信息

化学式
Sb2(BrCl)3
Alex-ID
agm080558517
元素数
3
位点数
16
空间群
P1 (#1)
晶系
triclinic
体积
782.68
ų
晶胞参数 a
9.7747
Å
晶胞参数 b
9.9239
Å
晶胞参数 c
9.9009
Å
α 角
108.61
°
β 角
107.44
°
γ 角
107.21
°

组成

元素组成(原子分数)
组成信息
化学式
Sb2(BrCl)3
Sb
4.00 · 25.0%
Br
6.00 · 37.5%
Cl
6.00 · 37.5%

能量与稳定性

凸包上方能量
0.0191
eV/atom
形成能
-0.9496
eV/atom
校正后总能量
-49.2441
eV
原始总能量
-49.2441
eV

电子结构

间接带隙
3.3095
eV
直接带隙
3.3118
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

A2B3C3_1991_spg1

分解产物

SbBr3 SbCl3

计算时间

2025-02-23 03:12:38

引用参考

Alexandria 官方页面
https://alexandria.icams.rub.de/
参考引用

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm080558517).

文献引用

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

BibTeX
@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...

样式: Ball & Stick
原始 CIF 数据
# CIF generated by HEAS from Alexandria entry agm080558517
data_agm080558517
_cell_length_a     9.77465
_cell_length_b     9.92393
_cell_length_c     9.90085
_cell_angle_alpha  108.61384
_cell_angle_beta   107.43782
_cell_angle_gamma  107.21361
_cell_volume       782.67750
_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 0.99318 0.12069 0.01581 1.00000
  Sb2 Sb 0.51331 0.98369 0.60776 1.00000
  Sb3 Sb 0.30020 0.29742 0.79765 1.00000
  Sb4 Sb 0.11587 0.51698 0.49864 1.00000
  Br1 Br 0.85085 0.40616 0.50712 1.00000
  Br2 Br 0.57985 0.36599 0.80766 1.00000
  Br3 Br 0.37793 0.31376 0.07678 1.00000
  Br4 Br 0.38685 0.97697 0.34028 1.00000
  Br5 Br 0.99267 0.85513 0.88566 1.00000
  Br6 Br 0.32153 0.57900 0.87788 1.00000
  Cl1 Cl 0.00734 0.47432 0.22710 1.00000
  Cl2 Cl 0.27801 0.93152 0.65830 1.00000
  Cl3 Cl 0.93742 0.17318 0.78523 1.00000
  Cl4 Cl 0.47225 0.71169 0.50845 1.00000
  Cl5 Cl 0.71835 0.01751 0.97136 1.00000
  Cl6 Cl 0.15439 0.27601 0.43431 1.00000
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