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Cs2ZnSnTe4

Alexandria ALEX

Alex-ID: agm022333398 · 空间群: Fddd (#70)

Alexandria Database API

基础信息

化学式
Cs2ZnSnTe4
Alex-ID
agm022333398
元素数
4
位点数
16
空间群
Fddd (#70)
晶系
orthorhombic
体积
705.78
ų
晶胞参数 a
15.1881
Å
晶胞参数 b
13.4521
Å
晶胞参数 c
8.5799
Å
α 角
84.06
°
β 角
61.76
°
γ 角
34.19
°

组成

元素组成（原子分数）
组成信息
化学式
Cs2ZnSnTe4
Cs
4.00 · 25.0%
Zn
2.00 · 12.5%
Sn
2.00 · 12.5%
Te
8.00 · 50.0%

能量与稳定性

凸包上方能量
0.0000
eV/atom
形成能
-0.6727
eV/atom
校正后总能量
-49.8846
eV
原始总能量
-49.8846
eV

电子结构

间接带隙
0.9674
eV
直接带隙
0.9674
eV
费米能级态密度
-0.0152
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D4_951_spg15

分解产物

Cs2ZnSnTe4

计算时间

2024-09-25 07:13:09.015841

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: agm022333398).

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 agm022333398
data_agm022333398
_cell_length_a     15.18806
_cell_length_b     13.45213
_cell_length_c     8.57989
_cell_angle_alpha  84.05783
_cell_angle_beta   61.75660
_cell_angle_gamma  34.18558
_cell_volume       705.77894
_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 0.18469 0.18469 0.81531 1.00000
  Cs2 Cs 0.81531 0.81531 0.18469 1.00000
  Cs3 Cs 0.06531 0.06531 0.43469 1.00000
  Cs4 Cs 0.43469 0.43469 0.06531 1.00000
  Zn1 Zn 0.75000 0.75000 0.75000 1.00000
  Zn2 Zn 0.50000 0.50000 0.50000 1.00000
  Sn1 Sn 0.25000 0.25000 0.25000 1.00000
  Sn2 Sn 0.00000 0.00000 0.00000 1.00000
  Te1 Te 0.10017 0.78072 0.70887 1.00000
  Te2 Te 0.41024 0.70887 0.78072 1.00000
  Te3 Te 0.70887 0.41024 0.10017 1.00000
  Te4 Te 0.78072 0.10017 0.41024 1.00000
  Te5 Te 0.14983 0.46928 0.54113 1.00000
  Te6 Te 0.83976 0.54113 0.46928 1.00000
  Te7 Te 0.54113 0.83976 0.14983 1.00000
  Te8 Te 0.46928 0.14983 0.83976 1.00000
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