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Cs2SnSe3

Alexandria ALEX

Alex-ID: agm002185877 · 空间群: P-1 (#2)

基础信息

化学式
Cs2SnSe3
Alex-ID
agm002185877
元素数
3
位点数
12
空间群
P-1 (#2)
晶系
triclinic
体积
512.75
ų
晶胞参数 a
7.6154
Å
晶胞参数 b
8.4102
Å
晶胞参数 c
9.6069
Å
α 角
73.74
°
β 角
68.59
°
γ 角
64.83
°

组成

元素组成(原子分数)
组成信息
化学式
Cs2SnSe3
Cs
4.00 · 33.3%
Sn
2.00 · 16.7%
Se
6.00 · 50.0%

能量与稳定性

凸包上方能量
0.0000
eV/atom
形成能
-0.9460
eV/atom
校正后总能量
-43.7273
eV
原始总能量
-43.7273
eV

电子结构

间接带隙
1.7361
eV
直接带隙
1.7361
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C3_53_spg2

分解产物

Cs2SnSe3

计算时间

2018-09-08 08:21:59

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: agm002185877).

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 agm002185877
data_agm002185877
_cell_length_a     7.61537
_cell_length_b     8.41023
_cell_length_c     9.60690
_cell_angle_alpha  73.74392
_cell_angle_beta   68.59045
_cell_angle_gamma  64.83306
_cell_volume       512.74829
_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 0.41259 0.79987 0.87056 1.00000
  Cs2 Cs 0.58741 0.20013 0.12944 1.00000
  Cs3 Cs 0.17065 0.44694 0.68609 1.00000
  Cs4 Cs 0.82935 0.55306 0.31391 1.00000
  Sn1 Sn 0.87213 0.05841 0.68564 1.00000
  Sn2 Sn 0.12787 0.94159 0.31436 1.00000
  Se1 Se 0.68200 0.37704 0.72334 1.00000
  Se2 Se 0.75887 0.97827 0.49234 1.00000
  Se3 Se 0.88246 0.82139 0.91198 1.00000
  Se4 Se 0.31800 0.62296 0.27666 1.00000
  Se5 Se 0.11754 0.17861 0.08802 1.00000
  Se6 Se 0.24113 0.02173 0.50766 1.00000
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