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CsSnPS4

Alexandria ALEX

Alex-ID: agm019592256 · 空间群: P2_1/m (#11)

Alexandria Database API

基础信息

化学式
CsSnPS4
Alex-ID
agm019592256
元素数
4
位点数
14
空间群
P2_1/m (#11)
晶系
monoclinic
体积
471.42
ų
晶胞参数 a
7.4209
Å
晶胞参数 b
6.5747
Å
晶胞参数 c
10.0382
Å
α 角
90.00
°
β 角
105.73
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
CsSnPS4
Cs
2.00 · 14.3%
Sn
2.00 · 14.3%
P
2.00 · 14.3%
S
8.00 · 57.1%

能量与稳定性

凸包上方能量
0.0241
eV/atom
形成能
-1.0021
eV/atom
校正后总能量
-67.5866
eV
原始总能量
-62.2789
eV

电子结构

间接带隙
1.7871
eV
直接带隙
1.9091
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

ABCD4_43_spg11

分解产物

CsSnPS4

计算时间

2025-01-16 01:16:38

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: agm019592256).

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 agm019592256
data_agm019592256
_cell_length_a     7.42090
_cell_length_b     6.57467
_cell_length_c     10.03824
_cell_angle_alpha  90.00000
_cell_angle_beta   105.73171
_cell_angle_gamma  90.00000
_cell_volume       471.41964
_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 0.24661 0.25000 0.56711 1.00000
  Cs2 Cs 0.75339 0.75000 0.43289 1.00000
  Sn1 Sn 0.19390 0.25000 0.04927 1.00000
  Sn2 Sn 0.80610 0.75000 0.95073 1.00000
  P1 P 0.82732 0.25000 0.76150 1.00000
  P2 P 0.17268 0.75000 0.23850 1.00000
  S1 S 0.98294 0.50609 0.17723 1.00000
  S2 S 0.01706 0.00609 0.82277 1.00000
  S3 S 0.01706 0.49391 0.82277 1.00000
  S4 S 0.98294 0.99391 0.17723 1.00000
  S5 S 0.63968 0.25000 0.87321 1.00000
  S6 S 0.36032 0.75000 0.12679 1.00000
  S7 S 0.72529 0.25000 0.55478 1.00000
  S8 S 0.27471 0.75000 0.44522 1.00000
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