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Cd2InCuTe4

Alexandria ALEX

Alex-ID: agm005268917 · 空间群: I-42m (#121)

基础信息

化学式
Cd2InCuTe4
Alex-ID
agm005268917
元素数
4
位点数
8
空间群
I-42m (#121)
晶系
tetragonal
体积
269.66
ų
晶胞参数 a
7.9388
Å
晶胞参数 b
7.9388
Å
晶胞参数 c
7.9388
Å
α 角
132.15
°
β 角
132.15
°
γ 角
70.00
°

组成

元素组成(原子分数)
组成信息
化学式
Cd2InCuTe4
Cd
2.00 · 25.0%
In
1.00 · 12.5%
Cu
1.00 · 12.5%
Te
4.00 · 50.0%

能量与稳定性

凸包上方能量
0.0081
eV/atom
形成能
-0.3456
eV/atom
校正后总能量
-24.1085
eV
原始总能量
-24.1085
eV

电子结构

间接带隙
0.1610
eV
直接带隙
0.1610
eV
费米能级态密度
0.4049
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D4_36_spg42

分解产物

InCuTe2 CdTe

计算时间

2023-04-21 00:45:04.390883

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: agm005268917).

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 agm005268917
data_agm005268917
_cell_length_a     7.93878
_cell_length_b     7.93878
_cell_length_c     7.93878
_cell_angle_alpha  132.14713
_cell_angle_beta   132.14713
_cell_angle_gamma  69.99675
_cell_volume       269.65711
_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 0.75000 0.25000 0.50000 1.00000
  Cd2 Cd 0.25000 0.75000 0.50000 1.00000
  In1 In 0.50000 0.50000 0.00000 1.00000
  Cu1 Cu 0.00000 0.00000 0.00000 1.00000
  Te1 Te 0.64924 0.64924 0.53299 1.00000
  Te2 Te 0.35076 0.88375 0.00000 1.00000
  Te3 Te 0.11625 0.11625 0.46701 1.00000
  Te4 Te 0.88375 0.35076 0.00000 1.00000
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