CsSnS3

Alexandria ALEX

Alex-ID: agm005238650 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

CsSnS3

Alex-ID

agm005238650

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

338.29

Å³

晶胞参数 a

6.8412

晶胞参数 b

7.8950

晶胞参数 c

7.7217

α 角

102.30

β 角

113.40

γ 角

107.32

组成

元素组成（原子分数）

组成信息

化学式

CsSnS3

2.00 · 20.0%

6.00 · 60.0%

能量与稳定性

凸包上方能量

0.0000

eV/atom

形成能

-1.1151

eV/atom

校正后总能量

-45.6343

原始总能量

-41.6535

电子结构

间接带隙

1.7213

直接带隙

1.7736

费米能级态密度

0.0000

总磁矩

0.0000

μB

其他信息

原型 ID

ABC3_316_spg2

分解产物

CsSnS3

计算时间

2022-12-12 10:02:34.502809

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: agm005238650).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm005238650
data_agm005238650
_cell_length_a     6.84118
_cell_length_b     7.89502
_cell_length_c     7.72172
_cell_angle_alpha  102.29933
_cell_angle_beta   113.39516
_cell_angle_gamma  107.32402
_cell_volume       338.28505
_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 0.77164 0.81878 0.14520 1.00000
  Cs2 Cs 0.22836 0.18122 0.85480 1.00000
  Sn1 Sn 0.22153 0.51102 0.42626 1.00000
  Sn2 Sn 0.77847 0.48898 0.57374 1.00000
  S1 S 0.17245 0.59347 0.11793 1.00000
  S2 S 0.78221 0.29757 0.28108 1.00000
  S3 S 0.33995 0.24898 0.43400 1.00000
  S4 S 0.66005 0.75102 0.56600 1.00000
  S5 S 0.82755 0.40653 0.88207 1.00000
  S6 S 0.21779 0.70243 0.71892 1.00000

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