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Cs4AsS4

Alexandria ALEX

Alex-ID: agm003597367 · 空间群: I-42m (#121)

基础信息

化学式
Cs4AsS4
Alex-ID
agm003597367
元素数
3
位点数
9
空间群
I-42m (#121)
晶系
tetragonal
体积
465.54
ų
晶胞参数 a
8.2109
Å
晶胞参数 b
8.2109
Å
晶胞参数 c
9.0217
Å
α 角
117.07
°
β 角
117.07
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
Cs4AsS4
Cs
4.00 · 44.4%
As
1.00 · 11.1%
S
4.00 · 44.4%

能量与稳定性

凸包上方能量
0.1504
eV/atom
形成能
-1.1002
eV/atom
校正后总能量
-34.4867
eV
原始总能量
-31.8328
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.1705
eV
费米能级态密度
4.6070
总磁矩
0.6925
μB

其他信息

原型 ID

AB4C4_0_spg121

分解产物

Cs3AsS3 CsS

计算时间

2022-04-06 01:13:16.321161

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: agm003597367).

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 agm003597367
data_agm003597367
_cell_length_a     8.21090
_cell_length_b     8.21090
_cell_length_c     9.02168
_cell_angle_alpha  117.06912
_cell_angle_beta   117.06912
_cell_angle_gamma  90.00000
_cell_volume       465.53806
_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
  Cs1 Cs 0.50000 0.00000 0.00000 1.00000
  Cs2 Cs 0.00000 0.50000 0.00000 1.00000
  Cs3 Cs 0.29631 0.29631 0.59262 1.00000
  Cs4 Cs 0.70369 0.70369 0.40738 1.00000
  As1 As 0.00000 0.00000 0.00000 1.00000
  S1 S 0.73593 0.73593 0.79966 1.00000
  S2 S 0.26407 0.93628 0.20034 1.00000
  S3 S 0.06372 0.06372 0.79966 1.00000
  S4 S 0.93628 0.26407 0.20034 1.00000
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