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Li(ZnHg3)2

Alexandria ALEX

Alex-ID: agm005656137 · 空间群: Immm (#71)

基础信息

化学式
Li(ZnHg3)2
Alex-ID
agm005656137
元素数
3
位点数
18
空间群
Immm (#71)
晶系
orthorhombic
体积
404.87
ų
晶胞参数 a
8.7978
Å
晶胞参数 b
8.0897
Å
晶胞参数 c
8.0897
Å
α 角
70.59
°
β 角
57.05
°
γ 角
57.05
°

组成

元素组成(原子分数)
组成信息
化学式
Li(ZnHg3)2
Li
2.00 · 11.1%
Zn
4.00 · 22.2%
Hg
12.00 · 66.7%

能量与稳定性

凸包上方能量
0.0888
eV/atom
形成能
0.0144
eV/atom
校正后总能量
-13.0133
eV
原始总能量
-13.0133
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0778
eV
费米能级态密度
5.4232
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C6_798_spg71

分解产物

Hg Zn LiHg

计算时间

2023-07-08 15:06:47.833402

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: agm005656137).

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 agm005656137
data_agm005656137
_cell_length_a     8.79783
_cell_length_b     8.08968
_cell_length_c     8.08968
_cell_angle_alpha  70.58718
_cell_angle_beta   57.04886
_cell_angle_gamma  57.04886
_cell_volume       404.87059
_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
  Li1 Li 0.50000 0.50000 0.50000 1.00000
  Li2 Li 0.00000 0.00000 0.00000 1.00000
  Zn1 Zn 0.36704 0.13291 0.13291 1.00000
  Zn2 Zn 0.63296 0.86709 0.86709 1.00000
  Zn3 Zn 0.00000 0.35019 0.64981 1.00000
  Zn4 Zn 1.00000 0.64981 0.35019 1.00000
  Hg1 Hg 0.26867 0.18323 0.81674 1.00000
  Hg2 Hg 0.73133 0.81677 0.18326 1.00000
  Hg3 Hg 0.73133 0.18326 0.81677 1.00000
  Hg4 Hg 0.26867 0.81674 0.18323 1.00000
  Hg5 Hg 0.74062 0.45876 0.06004 1.00000
  Hg6 Hg 0.25938 0.54124 0.93996 1.00000
  Hg7 Hg 0.74062 0.06004 0.45876 1.00000
  Hg8 Hg 0.25938 0.93996 0.54124 1.00000
  Hg9 Hg 0.94328 0.32694 0.32694 1.00000
  Hg10 Hg 0.05672 0.67306 0.67306 1.00000
  Hg11 Hg 0.40294 0.32682 0.32682 1.00000
  Hg12 Hg 0.59706 0.67318 0.67318 1.00000
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