Cs2ZnSnS4

Alexandria ALEX

Alex-ID: agm004765679 · 空间群: Fddd (#70)

Alexandria Database API

基础信息

化学式

Cs2ZnSnS4

Alex-ID

agm004765679

元素数

位点数

空间群

Fddd (#70)

晶系

orthorhombic

体积

552.46

Å³

晶胞参数 a

6.1848

晶胞参数 b

7.8600

晶胞参数 c

12.7423

α 角

84.52

β 角

75.95

γ 角

66.83

组成

元素组成（原子分数）

组成信息

化学式

Cs2ZnSnS4

4.00 · 25.0%

2.00 · 12.5%

8.00 · 50.0%

能量与稳定性

凸包上方能量

0.0154

eV/atom

形成能

-1.2452

eV/atom

校正后总能量

-66.9313

原始总能量

-61.6237

电子结构

间接带隙

2.5084

直接带隙

2.5397

费米能级态密度

0.0000

总磁矩

0.0000

μB

其他信息

原型 ID

ABC2D4_370_spg70

分解产物

Cs6Zn4Sn5S17 Cs10Zn4Sn4S17 ZnS

计算时间

2022-07-19 15:33:43.565943

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: agm004765679).

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 agm004765679
data_agm004765679
_cell_length_a     6.18478
_cell_length_b     7.86004
_cell_length_c     12.74232
_cell_angle_alpha  84.52102
_cell_angle_beta   75.95484
_cell_angle_gamma  66.83180
_cell_volume       552.45708
_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 0.17929 0.00000 0.64143 1.00000
  Cs2 Cs 0.82071 0.00000 0.35857 1.00000
  Cs3 Cs 0.57071 0.50000 0.85857 1.00000
  Cs4 Cs 0.92929 0.50000 0.14143 1.00000
  Zn1 Zn 0.25000 0.50000 0.50000 1.00000
  Zn2 Zn 0.50000 0.00000 0.00000 1.00000
  Sn1 Sn 0.75000 0.50000 0.50000 1.00000
  Sn2 Sn 0.00000 0.00000 0.00000 1.00000
  S1 S 0.29004 0.81680 0.10452 1.00000
  S2 S 0.21135 0.18320 0.89548 1.00000
  S3 S 0.89317 0.81680 0.89548 1.00000
  S4 S 0.60544 0.18320 0.10452 1.00000
  S5 S 0.45996 0.68320 0.39548 1.00000
  S6 S 0.53865 0.31680 0.60452 1.00000
  S7 S 0.85683 0.68320 0.60452 1.00000
  S8 S 0.14456 0.31680 0.39548 1.00000

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