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CdTeSe

Alexandria ALEX

Alex-ID: agm002018708 · 空间群: P1 (#1)

基础信息

化学式
CdTeSe
Alex-ID
agm002018708
元素数
3
位点数
6
空间群
P1 (#1)
晶系
triclinic
体积
189.75
ų
晶胞参数 a
4.3530
Å
晶胞参数 b
6.1410
Å
晶胞参数 c
7.5296
Å
α 角
102.26
°
β 角
96.32
°
γ 角
102.14
°

组成

元素组成(原子分数)
组成信息
化学式
CdTeSe
Cd
2.00 · 33.3%
Te
2.00 · 33.3%
Se
2.00 · 33.3%

能量与稳定性

凸包上方能量
0.1549
eV/atom
形成能
-0.2593
eV/atom
校正后总能量
-16.6678
eV
原始总能量
-16.6678
eV

电子结构

间接带隙
0.6953
eV
直接带隙
0.9651
eV
费米能级态密度
-0.0247
总磁矩
0.0000
μB

其他信息

原型 ID

ABC_2821_spg2

分解产物

Te CdSe

计算时间

2021-11-13 06:06:11.114571

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: agm002018708).

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 agm002018708
data_agm002018708
_cell_length_a     4.35304
_cell_length_b     6.14098
_cell_length_c     7.52956
_cell_angle_alpha  102.26151
_cell_angle_beta   96.32099
_cell_angle_gamma  102.13794
_cell_volume       189.75144
_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 0.56402 0.38736 0.60723 1.00000
  Cd2 Cd 0.03244 0.01871 0.22733 1.00000
  Te1 Te 0.98632 0.58671 0.97643 1.00000
  Te2 Te 0.41744 0.82279 0.77835 1.00000
  Se1 Se 0.62477 0.29046 0.25505 1.00000
  Se2 Se 0.05445 0.03351 0.60109 1.00000
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