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Hg4Pb8Au

Alexandria ALEX

Alex-ID: agm097620003 · 空间群: Cm (#8)

Alexandria Database API

基础信息

化学式
Hg4Pb8Au
Alex-ID
agm097620003
元素数
3
位点数
13
空间群
Cm (#8)
晶系
monoclinic
体积
375.85
ų
晶胞参数 a
5.1646
Å
晶胞参数 b
10.6782
Å
晶胞参数 c
9.2408
Å
α 角
127.87
°
β 角
106.63
°
γ 角
89.55
°

组成

元素组成（原子分数）
组成信息
化学式
Hg4Pb8Au
Hg
4.00 · 30.8%
Pb
8.00 · 61.5%
Au
1.00 · 7.7%

能量与稳定性

凸包上方能量
0.0653
eV/atom
形成能
0.0444
eV/atom
校正后总能量
-33.8103
eV
原始总能量
-33.8103
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
4.5877
总磁矩
0.0000
μB

其他信息

原型 ID

AB4C8_213_spg2

分解产物

Pb2Au Hg Pb

计算时间

2025-06-02 12:48:07

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: agm097620003).

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 agm097620003
data_agm097620003
_cell_length_a     5.16465
_cell_length_b     10.67817
_cell_length_c     9.24076
_cell_angle_alpha  127.87370
_cell_angle_beta   106.62612
_cell_angle_gamma  89.54891
_cell_volume       375.85338
_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
  Hg1 Hg 0.08750 0.92037 0.94707 1.00000
  Hg2 Hg 0.06106 0.46791 0.89266 1.00000
  Hg3 Hg 0.93255 0.97950 0.63058 1.00000
  Hg4 Hg 0.88024 0.53353 0.53438 1.00000
  Pb1 Pb 0.60496 0.75186 0.97534 1.00000
  Pb2 Pb 0.51515 0.20868 0.79630 1.00000
  Pb3 Pb 0.72697 0.60084 0.22304 1.00000
  Pb4 Pb 0.81479 0.13685 0.39696 1.00000
  Pb5 Pb 0.40196 0.74999 0.57513 1.00000
  Pb6 Pb 0.39954 0.37838 0.57111 1.00000
  Pb7 Pb 0.26315 0.86530 0.28966 1.00000
  Pb8 Pb 0.18615 0.31096 0.14127 1.00000
  Au1 Au 0.62598 0.09584 0.02651 1.00000
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