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Bi3Sb5Se12

Alexandria ALEX

Alex-ID: agm001819476 · 空间群: Ia-3d (#230)

Alexandria Database API

基础信息

化学式
Bi3Sb5Se12
Alex-ID
agm001819476
元素数
3
位点数
80
空间群
Ia-3d (#230)
晶系
cubic
体积
2,522.16
ų
晶胞参数 a
14.8524
Å
晶胞参数 b
14.8524
Å
晶胞参数 c
14.8524
Å
α 角
109.47
°
β 角
109.47
°
γ 角
109.47
°

组成

元素组成（原子分数）
组成信息
化学式
Bi3Sb5Se12
Bi
12.00 · 15.0%
Sb
20.00 · 25.0%
Se
48.00 · 60.0%

能量与稳定性

凸包上方能量
0.2135
eV/atom
形成能
-0.1011
eV/atom
校正后总能量
-304.6562
eV
原始总能量
-304.6562
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
23.8350
总磁矩
0.0000
μB

其他信息

原型 ID

A3B5C12_37_spg230

分解产物

Sb2Se3 Bi2Se3

计算时间

2021-07-25 02:15:05.304137

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: agm001819476).

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 agm001819476
data_agm001819476
_cell_length_a     14.85245
_cell_length_b     14.85245
_cell_length_c     14.85245
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       2522.15810
_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 0.75000 0.37500 0.12500 1.00000
  Bi2 Bi 0.87500 0.75000 0.12500 1.00000
  Bi3 Bi 0.37500 0.75000 0.62500 1.00000
  Bi4 Bi 0.25000 0.12500 0.37500 1.00000
  Bi5 Bi 0.87500 0.12500 0.25000 1.00000
  Bi6 Bi 0.37500 0.62500 0.25000 1.00000
  Bi7 Bi 0.62500 0.37500 0.75000 1.00000
  Bi8 Bi 0.12500 0.87500 0.75000 1.00000
  Bi9 Bi 0.75000 0.87500 0.62500 1.00000
  Bi10 Bi 0.62500 0.25000 0.37500 1.00000
  Bi11 Bi 0.12500 0.25000 0.87500 1.00000
  Bi12 Bi 0.25000 0.62500 0.87500 1.00000
  Sb1 Sb 0.12500 0.37500 0.25000 1.00000
  Sb2 Sb 0.00000 0.50000 0.00000 1.00000
  Sb3 Sb 0.00000 0.00000 0.00000 1.00000
  Sb4 Sb 0.37500 0.25000 0.12500 1.00000
  Sb5 Sb 0.50000 0.00000 0.50000 1.00000
  Sb6 Sb 0.50000 0.50000 0.00000 1.00000
  Sb7 Sb 0.12500 0.75000 0.37500 1.00000
  Sb8 Sb 0.75000 0.12500 0.87500 1.00000
  Sb9 Sb 0.75000 0.62500 0.37500 1.00000
  Sb10 Sb 0.37500 0.12500 0.75000 1.00000
  Sb11 Sb 0.62500 0.87500 0.25000 1.00000
  Sb12 Sb 0.50000 0.50000 0.50000 1.00000
  Sb13 Sb 0.50000 0.00000 0.00000 1.00000
  Sb14 Sb 0.00000 0.00000 0.50000 1.00000
  Sb15 Sb 0.25000 0.37500 0.62500 1.00000
  Sb16 Sb 0.25000 0.87500 0.12500 1.00000
  Sb17 Sb 0.00000 0.50000 0.50000 1.00000
  Sb18 Sb 0.87500 0.25000 0.62500 1.00000
  Sb19 Sb 0.62500 0.75000 0.87500 1.00000
  Sb20 Sb 0.87500 0.62500 0.75000 1.00000
  Se1 Se 0.72078 0.13497 0.04941 1.00000
  Se2 Se 0.32863 0.54941 0.41444 1.00000
  Se3 Se 0.95059 0.36503 0.27922 1.00000
  Se4 Se 0.54941 0.22078 0.13497 1.00000
  Se5 Se 0.58581 0.72078 0.67137 1.00000
  Se6 Se 0.95059 0.58556 0.17137 1.00000
  Se7 Se 0.32863 0.77922 0.41419 1.00000
  Se8 Se 0.08556 0.91419 0.13497 1.00000
  Se9 Se 0.58556 0.95059 0.67137 1.00000
  Se10 Se 0.72078 0.58581 0.17137 1.00000
  Se11 Se 0.77922 0.45059 0.36503 1.00000
  Se12 Se 0.82863 0.91444 0.04941 1.00000
  Se13 Se 0.13497 0.72078 0.54941 1.00000
  Se14 Se 0.36503 0.41444 0.08581 1.00000
  Se15 Se 0.08581 0.91444 0.36503 1.00000
  Se16 Se 0.41419 0.13497 0.58556 1.00000
  Se17 Se 0.08581 0.17137 0.22078 1.00000
  Se18 Se 0.45059 0.67137 0.08556 1.00000
  Se19 Se 0.82863 0.91419 0.27922 1.00000
  Se20 Se 0.13497 0.41419 0.08556 1.00000
  Se21 Se 0.36503 0.95059 0.77922 1.00000
  Se22 Se 0.58556 0.63497 0.41419 1.00000
  Se23 Se 0.91444 0.82863 0.54941 1.00000
  Se24 Se 0.77922 0.32863 0.91419 1.00000
  Se25 Se 0.41444 0.36503 0.58581 1.00000
  Se26 Se 0.08556 0.17137 0.45059 1.00000
  Se27 Se 0.22078 0.67137 0.08581 1.00000
  Se28 Se 0.17137 0.08581 0.72078 1.00000
  Se29 Se 0.63497 0.04941 0.22078 1.00000
  Se30 Se 0.86503 0.58581 0.91444 1.00000
  Se31 Se 0.54941 0.32863 0.91444 1.00000
  Se32 Se 0.58581 0.86503 0.41444 1.00000
  Se33 Se 0.91419 0.82863 0.77922 1.00000
  Se34 Se 0.91419 0.08556 0.63497 1.00000
  Se35 Se 0.86503 0.27922 0.45059 1.00000
  Se36 Se 0.17137 0.08556 0.95059 1.00000
  Se37 Se 0.63497 0.58556 0.91419 1.00000
  Se38 Se 0.41444 0.04941 0.32863 1.00000
  Se39 Se 0.27922 0.41419 0.82863 1.00000
  Se40 Se 0.22078 0.54941 0.63497 1.00000
  Se41 Se 0.91444 0.08581 0.86503 1.00000
  Se42 Se 0.67137 0.22078 0.58581 1.00000
  Se43 Se 0.45059 0.77922 0.86503 1.00000
  Se44 Se 0.04941 0.41444 0.82863 1.00000
  Se45 Se 0.41419 0.27922 0.32863 1.00000
  Se46 Se 0.04941 0.63497 0.72078 1.00000
  Se47 Se 0.67137 0.45059 0.58556 1.00000
  Se48 Se 0.27922 0.86503 0.95059 1.00000
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