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Cs2Se4S3

Alexandria ALEX

Alex-ID: agm005666715 · 空间群: C2/c (#15)

基础信息

化学式
Cs2Se4S3
Alex-ID
agm005666715
元素数
3
位点数
18
空间群
C2/c (#15)
晶系
monoclinic
体积
740.68
ų
晶胞参数 a
13.0177
Å
晶胞参数 b
18.5300
Å
晶胞参数 c
18.5300
Å
α 角
33.51
°
β 角
155.98
°
γ 角
155.98
°

组成

元素组成(原子分数)
组成信息
化学式
Cs2Se4S3
Cs
4.00 · 22.2%
Se
8.00 · 44.4%
S
6.00 · 33.3%

能量与稳定性

凸包上方能量
0.0450
eV/atom
形成能
-0.6725
eV/atom
校正后总能量
-68.2194
eV
原始总能量
-64.2386
eV

电子结构

间接带隙
0.9398
eV
直接带隙
0.9398
eV
费米能级态密度
-0.0481
总磁矩
0.0000
μB

其他信息

原型 ID

A2B3C4_1333_spg15

分解产物

CsSe4 CsS3

计算时间

2023-07-01 03:10:01.697879

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: agm005666715).

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 agm005666715
data_agm005666715
_cell_length_a     13.01769
_cell_length_b     18.52999
_cell_length_c     18.53000
_cell_angle_alpha  33.51489
_cell_angle_beta   155.97875
_cell_angle_gamma  155.97878
_cell_volume       740.68093
_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 0.35430 0.17274 0.20295 1.00000
  Cs2 Cs 0.14570 0.79705 0.82726 1.00000
  Cs3 Cs 0.64570 0.82726 0.79705 1.00000
  Cs4 Cs 0.85430 0.20295 0.17274 1.00000
  Se1 Se 0.21573 0.76306 0.31941 1.00000
  Se2 Se 0.28427 0.68059 0.23694 1.00000
  Se3 Se 0.78427 0.23694 0.68059 1.00000
  Se4 Se 0.71573 0.31941 0.76306 1.00000
  Se5 Se 0.78861 0.03834 0.48037 1.00000
  Se6 Se 0.71139 0.51963 0.96166 1.00000
  Se7 Se 0.21139 0.96166 0.51963 1.00000
  Se8 Se 0.28861 0.48037 0.03834 1.00000
  S1 S 0.94312 0.01657 0.23904 1.00000
  S2 S 0.55688 0.76096 0.98343 1.00000
  S3 S 0.05688 0.98343 0.76096 1.00000
  S4 S 0.44312 0.23904 0.01657 1.00000
  S5 S 0.25000 0.60711 0.39289 1.00000
  S6 S 0.75000 0.39289 0.60711 1.00000
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