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BiPS4Cl

Alexandria ALEX

Alex-ID: agm005048314 · 空间群: C2/m (#12)

基础信息

化学式
BiPS4Cl
Alex-ID
agm005048314
元素数
4
位点数
14
空间群
C2/m (#12)
晶系
monoclinic
体积
479.07
ų
晶胞参数 a
7.3347
Å
晶胞参数 b
7.3347
Å
晶胞参数 c
9.1067
Å
α 角
81.60
°
β 角
81.60
°
γ 角
86.53
°

组成

元素组成(原子分数)
组成信息
化学式
BiPS4Cl
Bi
2.00 · 14.3%
P
2.00 · 14.3%
S
8.00 · 57.1%
Cl
2.00 · 14.3%

能量与稳定性

凸包上方能量
0.1838
eV/atom
形成能
-0.6613
eV/atom
校正后总能量
-63.3673
eV
原始总能量
-58.0596
eV

电子结构

间接带隙
0.1357
eV
直接带隙
0.2846
eV
费米能级态密度
4.5555
总磁矩
0.0000
μB

其他信息

原型 ID

ABCD4_836_spg12

分解产物

BiCl3 BiPS4 BiS12 P2S7

计算时间

2022-07-16 12:12:18.870175

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: agm005048314).

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 agm005048314
data_agm005048314
_cell_length_a     7.33472
_cell_length_b     7.33472
_cell_length_c     9.10666
_cell_angle_alpha  81.59706
_cell_angle_beta   81.59706
_cell_angle_gamma  86.53014
_cell_volume       479.07388
_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 0.20669 0.20669 0.00481 1.00000
  Bi2 Bi 0.79331 0.79331 0.99519 1.00000
  P1 P 0.62212 0.62212 0.72881 1.00000
  P2 P 0.37788 0.37788 0.27119 1.00000
  S1 S 0.30217 0.30217 0.48929 1.00000
  S2 S 0.69783 0.69783 0.51071 1.00000
  S3 S 0.15367 0.48199 0.16072 1.00000
  S4 S 0.56653 0.56653 0.26909 1.00000
  S5 S 0.51801 0.84633 0.83928 1.00000
  S6 S 0.48199 0.15367 0.16072 1.00000
  S7 S 0.43347 0.43347 0.73091 1.00000
  S8 S 0.84633 0.51801 0.83928 1.00000
  Cl1 Cl 0.99645 0.99645 0.20175 1.00000
  Cl2 Cl 0.00355 0.00355 0.79825 1.00000
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