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Cd4HgPb

Alexandria ALEX

Alex-ID: agm005777922 · 空间群: P4/mmm (#123)

基础信息

化学式
Cd4HgPb
Alex-ID
agm005777922
元素数
3
位点数
6
空间群
P4/mmm (#123)
晶系
tetragonal
体积
169.54
ų
晶胞参数 a
5.0007
Å
晶胞参数 b
4.9980
Å
晶胞参数 c
6.7833
Å
α 角
90.00
°
β 角
90.00
°
γ 角
89.92
°

组成

元素组成(原子分数)
组成信息
化学式
Cd4HgPb
Cd
4.00 · 66.7%
Hg
1.00 · 16.7%
Pb
1.00 · 16.7%

能量与稳定性

凸包上方能量
0.0892
eV/atom
形成能
0.0892
eV/atom
校正后总能量
-7.2282
eV
原始总能量
-7.2282
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0569
eV
费米能级态密度
1.5473
总磁矩
0.0000
μB

其他信息

原型 ID

ABC4_1402_spg123

分解产物

Cd Hg Pb

计算时间

2023-07-27 19:02:23.491033

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: agm005777922).

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 agm005777922
data_agm005777922
_cell_length_a     5.00074
_cell_length_b     4.99802
_cell_length_c     6.78333
_cell_angle_alpha  90.00157
_cell_angle_beta   90.00225
_cell_angle_gamma  89.92129
_cell_volume       169.54122
_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 0.50109 0.99700 0.26250 1.00000
  Cd2 Cd 0.50103 0.99696 0.73378 1.00000
  Cd3 Cd 0.00147 0.49764 0.73407 1.00000
  Cd4 Cd 0.00154 0.49765 0.26220 1.00000
  Hg1 Hg 0.00106 0.99774 0.49815 1.00000
  Pb1 Pb 0.50160 0.49673 0.99813 1.00000
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