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Cs2In2Te3

Alexandria ALEX

Alex-ID: agm071246858 · 空间群: P4_332 (#212)

Alexandria Database API

基础信息

化学式
Cs2In2Te3
Alex-ID
agm071246858
元素数
3
位点数
28
空间群
P4_332 (#212)
晶系
cubic
体积
3,155.76
ų
晶胞参数 a
14.6679
Å
晶胞参数 b
14.6679
Å
晶胞参数 c
14.6679
Å
α 角
90.00
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
Cs2In2Te3
Cs
8.00 · 28.6%
In
8.00 · 28.6%
Te
12.00 · 42.9%

能量与稳定性

凸包上方能量
0.3671
eV/atom
形成能
-0.3647
eV/atom
校正后总能量
-76.9196
eV
原始总能量
-76.9196
eV

电子结构

间接带隙
0.7188
eV
直接带隙
0.7188
eV
费米能级态密度
-2.6038
总磁矩
0.0000
μB

其他信息

原型 ID

A2B2C3_3397_spg212

分解产物

CsInTe2 Cs3InTe3 In

计算时间

2024-08-06 23:14:50.229695

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: agm071246858).

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 agm071246858
data_agm071246858
_cell_length_a     14.66791
_cell_length_b     14.66791
_cell_length_c     14.66791
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       3155.76228
_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 0.02801 0.02801 0.02801 1.00000
  Cs2 Cs 0.47199 0.97199 0.52801 1.00000
  Cs3 Cs 0.97199 0.52801 0.47199 1.00000
  Cs4 Cs 0.52801 0.47199 0.97199 1.00000
  Cs5 Cs 0.27801 0.77801 0.72199 1.00000
  Cs6 Cs 0.22199 0.22199 0.22199 1.00000
  Cs7 Cs 0.77801 0.72199 0.27801 1.00000
  Cs8 Cs 0.72199 0.27801 0.77801 1.00000
  In1 In 0.55879 0.55879 0.55879 1.00000
  In2 In 0.94121 0.44121 0.05879 1.00000
  In3 In 0.44121 0.05879 0.94121 1.00000
  In4 In 0.05879 0.94121 0.44121 1.00000
  In5 In 0.80879 0.30879 0.19121 1.00000
  In6 In 0.69121 0.69121 0.69121 1.00000
  In7 In 0.30879 0.19121 0.80879 1.00000
  In8 In 0.19121 0.80879 0.30879 1.00000
  Te1 Te 0.12500 0.98943 0.26057 1.00000
  Te2 Te 0.37500 0.01057 0.76057 1.00000
  Te3 Te 0.87500 0.48943 0.23943 1.00000
  Te4 Te 0.62500 0.51057 0.73943 1.00000
  Te5 Te 0.26057 0.12500 0.98943 1.00000
  Te6 Te 0.76057 0.37500 0.01057 1.00000
  Te7 Te 0.23943 0.87500 0.48943 1.00000
  Te8 Te 0.73943 0.62500 0.51057 1.00000
  Te9 Te 0.98943 0.26057 0.12500 1.00000
  Te10 Te 0.01057 0.76057 0.37500 1.00000
  Te11 Te 0.48943 0.23943 0.87500 1.00000
  Te12 Te 0.51057 0.73943 0.62500 1.00000
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