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Cd4InTe4As

Alexandria ALEX

Alex-ID: agm005506170 · 空间群: I4/mmm (#139)

基础信息

化学式
Cd4InTe4As
Alex-ID
agm005506170
元素数
4
位点数
10
空间群
I4/mmm (#139)
晶系
tetragonal
体积
277.34
ų
晶胞参数 a
15.5645
Å
晶胞参数 b
15.5645
Å
晶胞参数 c
15.5645
Å
α 角
164.26
°
β 角
164.26
°
γ 角
22.33
°

组成

元素组成(原子分数)
组成信息
化学式
Cd4InTe4As
Cd
4.00 · 40.0%
In
1.00 · 10.0%
Te
4.00 · 40.0%
As
1.00 · 10.0%

能量与稳定性

凸包上方能量
0.2106
eV/atom
形成能
-0.2002
eV/atom
校正后总能量
-25.6821
eV
原始总能量
-25.6821
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
7.0857
总磁矩
0.0000
μB

其他信息

原型 ID

ABC4D4_5_spg139

分解产物

InAs CdTe

计算时间

2023-03-20 22:19:11.034947

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: agm005506170).

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 agm005506170
data_agm005506170
_cell_length_a     15.56448
_cell_length_b     15.56448
_cell_length_c     15.56448
_cell_angle_alpha  164.26240
_cell_angle_beta   164.26240
_cell_angle_gamma  22.32743
_cell_volume       277.33645
_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
  Cd1 Cd 0.90738 0.90738 0.00000 1.00000
  Cd2 Cd 0.29747 0.29747 0.00000 1.00000
  Cd3 Cd 0.70253 0.70253 0.00000 1.00000
  Cd4 Cd 0.09262 0.09262 0.00000 1.00000
  In1 In 0.50000 0.50000 0.00000 1.00000
  Te1 Te 0.80187 0.80187 0.00000 1.00000
  Te2 Te 0.19813 0.19813 0.00000 1.00000
  Te3 Te 0.60099 0.60099 0.00000 1.00000
  Te4 Te 0.39901 0.39901 0.00000 1.00000
  As1 As 0.00000 0.00000 0.00000 1.00000
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