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Cd4Hg

Alexandria ALEX

Alex-ID: agm008123003 · 空间群: Immm (#71)

基础信息

化学式
Cd4Hg
Alex-ID
agm008123003
元素数
2
位点数
5
空间群
Immm (#71)
晶系
orthorhombic
体积
120.86
ų
晶胞参数 a
9.0298
Å
晶胞参数 b
9.0298
Å
晶胞参数 c
9.0298
Å
α 角
160.52
°
β 角
150.47
°
γ 角
35.62
°

组成

元素组成(原子分数)
组成信息
化学式
Cd4Hg
Cd
4.00 · 80.0%
Hg
1.00 · 20.0%

能量与稳定性

凸包上方能量
0.0651
eV/atom
形成能
0.0651
eV/atom
校正后总能量
-3.7295
eV
原始总能量
-3.7295
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0345
eV
费米能级态密度
1.3098
总磁矩
0.0000
μB

其他信息

原型 ID

AB4_1667_spg12

分解产物

Hg Cd

计算时间

2024-05-03 16:42:35.718479

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: agm008123003).

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 agm008123003
data_agm008123003
_cell_length_a     9.02984
_cell_length_b     9.02984
_cell_length_c     9.02984
_cell_angle_alpha  160.52395
_cell_angle_beta   150.47262
_cell_angle_gamma  35.61963
_cell_volume       120.86000
_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 0.21105 0.21105 0.00000 1.00000
  Cd2 Cd 0.78895 0.78895 0.00000 1.00000
  Cd3 Cd 0.40389 0.90389 0.50000 1.00000
  Cd4 Cd 0.59611 0.09611 0.50000 1.00000
  Hg1 Hg 0.00000 0.50000 0.50000 1.00000
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