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Cd2BiS4

Alexandria ALEX

Alex-ID: agm003453045 · 空间群: Cmcm (#63)

基础信息

化学式
Cd2BiS4
Alex-ID
agm003453045
元素数
3
位点数
14
空间群
Cmcm (#63)
晶系
orthorhombic
体积
314.43
ų
晶胞参数 a
3.9711
Å
晶胞参数 b
6.8503
Å
晶胞参数 c
12.0769
Å
α 角
90.00
°
β 角
90.00
°
γ 角
106.85
°

组成

元素组成(原子分数)
组成信息
化学式
Cd2BiS4
Cd
4.00 · 28.6%
Bi
2.00 · 14.3%
S
8.00 · 57.1%

能量与稳定性

凸包上方能量
0.2005
eV/atom
形成能
-0.6626
eV/atom
校正后总能量
-53.7528
eV
原始总能量
-48.4451
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
8.3335
总磁矩
0.0001
μB

其他信息

原型 ID

AB2C4_731_spg63

分解产物

CdS18 Bi2S3 CdS

计算时间

2022-02-19 22:35:09.889586

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: agm003453045).

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 agm003453045
data_agm003453045
_cell_length_a     3.97106
_cell_length_b     6.85035
_cell_length_c     12.07690
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  106.84859
_cell_volume       314.42697
_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
  Cd1 Cd 0.13364 0.26729 0.43839 1.00000
  Cd2 Cd 0.86636 0.73271 0.93839 1.00000
  Cd3 Cd 0.13364 0.26729 0.06161 1.00000
  Cd4 Cd 0.86636 0.73271 0.56161 1.00000
  Bi1 Bi 0.60028 0.20055 0.75000 1.00000
  Bi2 Bi 0.39972 0.79945 0.25000 1.00000
  S1 S 0.77456 0.54912 0.12606 1.00000
  S2 S 0.77456 0.54912 0.37394 1.00000
  S3 S 0.22544 0.45088 0.87394 1.00000
  S4 S 0.22544 0.45088 0.62606 1.00000
  S5 S 0.95569 0.91138 0.75000 1.00000
  S6 S 0.04431 0.08862 0.25000 1.00000
  S7 S 0.50000 0.00000 0.00000 1.00000
  S8 S 0.50000 0.00000 0.50000 1.00000
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