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Cd2Te3

Alexandria ALEX

Alex-ID: agm005506488 · 空间群: Fdd2 (#43)

基础信息

化学式
Cd2Te3
Alex-ID
agm005506488
元素数
2
位点数
10
空间群
Fdd2 (#43)
晶系
orthorhombic
体积
306.47
ų
晶胞参数 a
9.4554
Å
晶胞参数 b
8.0098
Å
晶胞参数 c
7.0290
Å
α 角
77.61
°
β 角
55.83
°
γ 角
46.56
°

组成

元素组成(原子分数)
组成信息
化学式
Cd2Te3
Cd
4.00 · 40.0%
Te
6.00 · 60.0%

能量与稳定性

凸包上方能量
0.2586
eV/atom
形成能
-0.1072
eV/atom
校正后总能量
-23.6161
eV
原始总能量
-23.6161
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0443
eV
费米能级态密度
4.1100
总磁矩
0.0000
μB

其他信息

原型 ID

A2B3_572_spg43

分解产物

CdTe Te

计算时间

2023-03-19 17:31:58.236340

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: agm005506488).

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 agm005506488
data_agm005506488
_cell_length_a     9.45541
_cell_length_b     8.00982
_cell_length_c     7.02898
_cell_angle_alpha  77.61074
_cell_angle_beta   55.83131
_cell_angle_gamma  46.55795
_cell_volume       306.47275
_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 0.32375 0.79760 0.39188 1.00000
  Cd2 Cd 0.48676 0.39188 0.79760 1.00000
  Cd3 Cd 0.45240 0.92625 0.76324 1.00000
  Cd4 Cd 0.85812 0.76324 0.92625 1.00000
  Te1 Te 0.78168 0.55684 0.31489 1.00000
  Te2 Te 0.34659 0.31489 0.55684 1.00000
  Te3 Te 0.69316 0.46832 0.90341 1.00000
  Te4 Te 0.93511 0.90341 0.46832 1.00000
  Te5 Te 0.06121 0.93879 0.93879 1.00000
  Te6 Te 0.31121 0.18879 0.18879 1.00000
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