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Bi(TeS3)2

Alexandria ALEX

Alex-ID: agm097873493 · 空间群: P1 (#1)

基础信息

化学式
Bi(TeS3)2
Alex-ID
agm097873493
元素数
3
位点数
9
空间群
P1 (#1)
晶系
triclinic
体积
280.56
ų
晶胞参数 a
4.8391
Å
晶胞参数 b
6.5730
Å
晶胞参数 c
9.7129
Å
α 角
88.30
°
β 角
98.76
°
γ 角
67.40
°

组成

元素组成(原子分数)
组成信息
化学式
Bi(TeS3)2
Bi
1.00 · 11.1%
Te
2.00 · 22.2%
S
6.00 · 66.7%

能量与稳定性

凸包上方能量
0.0973
eV/atom
形成能
-0.3881
eV/atom
校正后总能量
-38.4220
eV
原始总能量
-34.4413
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
1.8182
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C6_4229_spg65

分解产物

TeS2 Bi2S3 BiS12

计算时间

2025-04-07 07:22:19

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: agm097873493).

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 agm097873493
data_agm097873493
_cell_length_a     4.83909
_cell_length_b     6.57298
_cell_length_c     9.71294
_cell_angle_alpha  88.29683
_cell_angle_beta   98.75853
_cell_angle_gamma  67.39502
_cell_volume       280.56024
_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 0.53374 0.53628 0.25440 1.00000
  Te1 Te 0.19923 0.15622 0.04305 1.00000
  Te2 Te 0.79204 0.02825 0.62567 1.00000
  S1 S 0.40041 0.40936 0.97795 1.00000
  S2 S 0.58402 0.58226 0.54169 1.00000
  S3 S 0.10973 0.27319 0.28973 1.00000
  S4 S 0.96979 0.62046 0.62332 1.00000
  S5 S 0.67622 0.85372 0.14179 1.00000
  S6 S 0.23483 0.04026 0.75242 1.00000
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