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CdSbSe

Alexandria ALEX

Alex-ID: agm002018690 · 空间群: P-1 (#2)

基础信息

化学式
CdSbSe
Alex-ID
agm002018690
元素数
3
位点数
6
空间群
P-1 (#2)
晶系
triclinic
体积
157.23
ų
晶胞参数 a
4.0957
Å
晶胞参数 b
6.7530
Å
晶胞参数 c
6.8975
Å
α 角
61.12
°
β 角
73.36
°
γ 角
72.83
°

组成

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

能量与稳定性

凸包上方能量
0.2850
eV/atom
形成能
-0.1293
eV/atom
校正后总能量
-17.8487
eV
原始总能量
-17.8487
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0846
eV
费米能级态密度
1.7043
总磁矩
0.0000
μB

其他信息

原型 ID

ABC_77_spg12

分解产物

Sb CdSe

计算时间

2021-11-13 06:08:00.189279

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: agm002018690).

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 agm002018690
data_agm002018690
_cell_length_a     4.09566
_cell_length_b     6.75304
_cell_length_c     6.89751
_cell_angle_alpha  61.12132
_cell_angle_beta   73.35931
_cell_angle_gamma  72.83130
_cell_volume       157.22947
_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 0.64811 0.01512 0.67976 1.00000
  Cd2 Cd 0.35189 0.98488 0.32024 1.00000
  Sb1 Sb 0.16708 0.49012 0.17468 1.00000
  Sb2 Sb 0.83292 0.50988 0.82532 1.00000
  Se1 Se 0.50000 0.50000 0.50000 1.00000
  Se2 Se 0.00000 0.00000 0.00000 1.00000
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