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Cd8Hg5Pb

Alexandria ALEX

Alex-ID: agm006114428 · 空间群: I-4 (#82)

基础信息

化学式
Cd8Hg5Pb
Alex-ID
agm006114428
元素数
3
位点数
14
空间群
I-4 (#82)
晶系
tetragonal
体积
351.46
ų
晶胞参数 a
7.7004
Å
晶胞参数 b
7.7003
Å
晶胞参数 c
7.7003
Å
α 角
108.89
°
β 角
109.76
°
γ 角
109.76
°

组成

元素组成(原子分数)
组成信息
化学式
Cd8Hg5Pb
Cd
8.00 · 57.1%
Hg
5.00 · 35.7%
Pb
1.00 · 7.1%

能量与稳定性

凸包上方能量
0.0570
eV/atom
形成能
0.0570
eV/atom
校正后总能量
-12.1040
eV
原始总能量
-12.1040
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0541
eV
费米能级态密度
4.0611
总磁矩
0.0000
μB

其他信息

原型 ID

AB5C8_5_spg82

分解产物

Cd Hg Pb

计算时间

2023-08-11 02:07:29.526741

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: agm006114428).

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 agm006114428
data_agm006114428
_cell_length_a     7.70038
_cell_length_b     7.70031
_cell_length_c     7.70031
_cell_angle_alpha  108.89478
_cell_angle_beta   109.76097
_cell_angle_gamma  109.75905
_cell_volume       351.46010
_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 0.24308 0.36802 0.30181 1.00000
  Cd2 Cd 0.93380 0.87506 0.63198 1.00000
  Cd3 Cd 0.74462 0.51420 0.09958 1.00000
  Cd4 Cd 0.58539 0.23042 0.48580 1.00000
  Cd5 Cd 0.41462 0.90042 0.64504 1.00000
  Cd6 Cd 0.06620 0.69819 0.94127 1.00000
  Cd7 Cd 0.75692 0.05873 0.12494 1.00000
  Cd8 Cd 0.25538 0.35496 0.76958 1.00000
  Hg1 Hg 0.62148 0.64865 0.75190 1.00000
  Hg2 Hg 0.10324 0.97283 0.35135 1.00000
  Hg3 Hg 0.37852 0.13042 0.02717 1.00000
  Hg4 Hg 0.00000 0.50000 0.50000 1.00000
  Hg5 Hg 0.89676 0.24810 0.86958 1.00000
  Pb1 Pb 0.50000 0.75000 0.25000 1.00000
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