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Yb2ZnSe4

Alexandria ALEX

Alex-ID: agm005291470 · 空间群: Fd-3m (#227)

基础信息

化学式
Yb2ZnSe4
Alex-ID
agm005291470
元素数
3
位点数
14
空间群
Fd-3m (#227)
晶系
cubic
体积
377.35
ų
晶胞参数 a
8.1112
Å
晶胞参数 b
8.1112
Å
晶胞参数 c
8.1112
Å
α 角
60.00
°
β 角
60.00
°
γ 角
60.00
°

组成

元素组成(原子分数)
组成信息
化学式
Yb2ZnSe4
Yb
4.00 · 28.6%
Zn
2.00 · 14.3%
Se
8.00 · 57.1%

能量与稳定性

凸包上方能量
0.1398
eV/atom
形成能
-1.2169
eV/atom
校正后总能量
-53.6221
eV
原始总能量
-53.6221
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0001
eV
费米能级态密度
48.0497
总磁矩
1.3680
μB

其他信息

原型 ID

AB2C4_6_spg74

分解产物

ZnSe Se YbSe

计算时间

2023-05-06 21:24:07.045650

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: agm005291470).

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 agm005291470
data_agm005291470
_cell_length_a     8.11120
_cell_length_b     8.11120
_cell_length_c     8.11120
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       377.34634
_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
  Yb1 Yb 0.12500 0.62500 0.12500 1.00000
  Yb2 Yb 0.12500 0.12500 0.62500 1.00000
  Yb3 Yb 0.62500 0.12500 0.12500 1.00000
  Yb4 Yb 0.12500 0.12500 0.12500 1.00000
  Zn1 Zn 0.75000 0.75000 0.75000 1.00000
  Zn2 Zn 0.50000 0.50000 0.50000 1.00000
  Se1 Se 0.87549 0.37354 0.87549 1.00000
  Se2 Se 0.87549 0.87549 0.37354 1.00000
  Se3 Se 0.37354 0.87549 0.87549 1.00000
  Se4 Se 0.87549 0.87549 0.87549 1.00000
  Se5 Se 0.37451 0.87646 0.37451 1.00000
  Se6 Se 0.37451 0.37451 0.87646 1.00000
  Se7 Se 0.87646 0.37451 0.37451 1.00000
  Se8 Se 0.37451 0.37451 0.37451 1.00000
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