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Cs10Te4Se

Alexandria ALEX

Alex-ID: agm005999211 · 空间群: I4/m (#87)

Alexandria Database API

基础信息

化学式
Cs10Te4Se
Alex-ID
agm005999211
元素数
3
位点数
15
空间群
I4/m (#87)
晶系
tetragonal
体积
877.54
ų
晶胞参数 a
8.8929
Å
晶胞参数 b
10.8834
Å
晶胞参数 c
10.8834
Å
α 角
80.39
°
β 角
65.89
°
γ 角
65.89
°

组成

元素组成（原子分数）
组成信息
化学式
Cs10Te4Se
Cs
10.00 · 66.7%
Te
4.00 · 26.7%
Se
1.00 · 6.7%

能量与稳定性

凸包上方能量
0.0039
eV/atom
形成能
-1.0390
eV/atom
校正后总能量
-40.2062
eV
原始总能量
-40.2062
eV

电子结构

间接带隙
1.8343
eV
直接带隙
1.8787
eV
费米能级态密度
0.0000
总磁矩
0.0001
μB

其他信息

原型 ID

AB4C10_7_spg87

分解产物

Cs2Se Cs2Te

计算时间

2023-08-08 16:08:25.306925

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: agm005999211).

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 agm005999211
data_agm005999211
_cell_length_a     8.89294
_cell_length_b     10.88343
_cell_length_c     10.88343
_cell_angle_alpha  80.39141
_cell_angle_beta   65.88596
_cell_angle_gamma  65.88596
_cell_volume       877.53602
_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 0.25000 0.50000 0.50000 1.00000
  Cs2 Cs 0.65974 0.29205 0.90262 1.00000
  Cs3 Cs 0.04821 0.09738 0.29205 1.00000
  Cs4 Cs 0.43765 0.90262 0.70795 1.00000
  Cs5 Cs 0.85441 0.70795 0.09738 1.00000
  Cs6 Cs 0.34026 0.70795 0.09738 1.00000
  Cs7 Cs 0.75000 0.50000 0.50000 1.00000
  Cs8 Cs 0.14559 0.29205 0.90262 1.00000
  Cs9 Cs 0.56235 0.09738 0.29205 1.00000
  Cs10 Cs 0.95179 0.90262 0.70795 1.00000
  Te1 Te 0.39905 0.80282 0.39908 1.00000
  Te2 Te 0.79813 0.60092 0.80282 1.00000
  Te3 Te 0.20187 0.39908 0.19718 1.00000
  Te4 Te 0.60095 0.19718 0.60092 1.00000
  Se1 Se 0.00000 0.00000 0.00000 1.00000
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