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Ba12Bi3S5

Alexandria ALEX

Alex-ID: agm001256017 · 空间群: Ia-3d (#230)

Alexandria Database API

基础信息

化学式
Ba12Bi3S5
Alex-ID
agm001256017
元素数
3
位点数
80
空间群
Ia-3d (#230)
晶系
cubic
体积
3,682.72
ų
晶胞参数 a
16.8499
Å
晶胞参数 b
16.8499
Å
晶胞参数 c
16.8499
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
Ba12Bi3S5
Bi
12.00 · 15.0%
S
20.00 · 25.0%
Ba
48.00 · 60.0%

能量与稳定性

凸包上方能量
0.1732
eV/atom
形成能
-1.3926
eV/atom
校正后总能量
-332.8166
eV
原始总能量
-319.5474
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
69.0996
总磁矩
-0.0779
μB

其他信息

原型 ID

A3B5C12_37_spg230

分解产物

Ba5Bi3 Ba BaS

计算时间

2021-07-07 20:27:10.811352

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: agm001256017).

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 agm001256017
data_agm001256017
_cell_length_a     16.84989
_cell_length_b     16.84989
_cell_length_c     16.84989
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       3682.72294
_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
  S1 S 0.12500 0.37500 0.25000 1.00000
  S2 S 0.00000 0.50000 0.00000 1.00000
  S3 S 0.00000 0.00000 0.00000 1.00000
  S4 S 0.37500 0.25000 0.12500 1.00000
  S5 S 0.50000 0.00000 0.50000 1.00000
  S6 S 0.50000 0.50000 0.00000 1.00000
  S7 S 0.12500 0.75000 0.37500 1.00000
  S8 S 0.75000 0.12500 0.87500 1.00000
  S9 S 0.75000 0.62500 0.37500 1.00000
  S10 S 0.37500 0.12500 0.75000 1.00000
  S11 S 0.62500 0.87500 0.25000 1.00000
  S12 S 0.50000 0.50000 0.50000 1.00000
  S13 S 0.50000 0.00000 0.00000 1.00000
  S14 S 0.00000 0.00000 0.50000 1.00000
  S15 S 0.25000 0.37500 0.62500 1.00000
  S16 S 0.25000 0.87500 0.12500 1.00000
  S17 S 0.00000 0.50000 0.50000 1.00000
  S18 S 0.87500 0.25000 0.62500 1.00000
  S19 S 0.62500 0.75000 0.87500 1.00000
  S20 S 0.87500 0.62500 0.75000 1.00000
  Ba1 Ba 0.71198 0.12659 0.03553 1.00000
  Ba2 Ba 0.32355 0.53553 0.40894 1.00000
  Ba3 Ba 0.96447 0.37341 0.28802 1.00000
  Ba4 Ba 0.53553 0.21198 0.12659 1.00000
  Ba5 Ba 0.58539 0.71198 0.67645 1.00000
  Ba6 Ba 0.96447 0.59106 0.17645 1.00000
  Ba7 Ba 0.32355 0.78802 0.41461 1.00000
  Ba8 Ba 0.09106 0.91461 0.12659 1.00000
  Ba9 Ba 0.59106 0.96447 0.67645 1.00000
  Ba10 Ba 0.71198 0.58539 0.17645 1.00000
  Ba11 Ba 0.78802 0.46447 0.37341 1.00000
  Ba12 Ba 0.82355 0.90894 0.03553 1.00000
  Ba13 Ba 0.12659 0.71198 0.53553 1.00000
  Ba14 Ba 0.37341 0.40894 0.08539 1.00000
  Ba15 Ba 0.08539 0.90894 0.37341 1.00000
  Ba16 Ba 0.41461 0.12659 0.59106 1.00000
  Ba17 Ba 0.08539 0.17645 0.21198 1.00000
  Ba18 Ba 0.46447 0.67645 0.09106 1.00000
  Ba19 Ba 0.82355 0.91461 0.28802 1.00000
  Ba20 Ba 0.12659 0.41461 0.09106 1.00000
  Ba21 Ba 0.37341 0.96447 0.78802 1.00000
  Ba22 Ba 0.59106 0.62659 0.41461 1.00000
  Ba23 Ba 0.90894 0.82355 0.53553 1.00000
  Ba24 Ba 0.78802 0.32355 0.91461 1.00000
  Ba25 Ba 0.40894 0.37341 0.58539 1.00000
  Ba26 Ba 0.09106 0.17645 0.46447 1.00000
  Ba27 Ba 0.21198 0.67645 0.08539 1.00000
  Ba28 Ba 0.17645 0.08539 0.71198 1.00000
  Ba29 Ba 0.62659 0.03553 0.21198 1.00000
  Ba30 Ba 0.87341 0.58539 0.90894 1.00000
  Ba31 Ba 0.53553 0.32355 0.90894 1.00000
  Ba32 Ba 0.58539 0.87341 0.40894 1.00000
  Ba33 Ba 0.91461 0.82355 0.78802 1.00000
  Ba34 Ba 0.91461 0.09106 0.62659 1.00000
  Ba35 Ba 0.87341 0.28802 0.46447 1.00000
  Ba36 Ba 0.17645 0.09106 0.96447 1.00000
  Ba37 Ba 0.62659 0.59106 0.91461 1.00000
  Ba38 Ba 0.40894 0.03553 0.32355 1.00000
  Ba39 Ba 0.28802 0.41461 0.82355 1.00000
  Ba40 Ba 0.21198 0.53553 0.62659 1.00000
  Ba41 Ba 0.90894 0.08539 0.87341 1.00000
  Ba42 Ba 0.67645 0.21198 0.58539 1.00000
  Ba43 Ba 0.46447 0.78802 0.87341 1.00000
  Ba44 Ba 0.03553 0.40894 0.82355 1.00000
  Ba45 Ba 0.41461 0.28802 0.32355 1.00000
  Ba46 Ba 0.03553 0.62659 0.71198 1.00000
  Ba47 Ba 0.67645 0.46447 0.59106 1.00000
  Ba48 Ba 0.28802 0.87341 0.96447 1.00000
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