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ThHg6Pb

Alexandria ALEX

Alex-ID: agm005799892 · 空间群: R-3m (#166)

基础信息

化学式
ThHg6Pb
Alex-ID
agm005799892
元素数
3
位点数
8
空间群
R-3m (#166)
晶系
trigonal
体积
274.88
ų
晶胞参数 a
6.3529
Å
晶胞参数 b
6.3529
Å
晶胞参数 c
8.6776
Å
α 角
68.53
°
β 角
68.53
°
γ 角
60.00
°

组成

元素组成(原子分数)
组成信息
化学式
ThHg6Pb
Th
1.00 · 12.5%
Hg
6.00 · 75.0%
Pb
1.00 · 12.5%

能量与稳定性

凸包上方能量
0.4139
eV/atom
形成能
0.2985
eV/atom
校正后总能量
-10.9084
eV
原始总能量
-10.9084
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0197
eV
费米能级态密度
7.3914
总磁矩
0.0000
μB

其他信息

原型 ID

ABC6_206_spg148

分解产物

ThHg2Pb Hg

计算时间

2023-07-24 23:16:32.347557

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: agm005799892).

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

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样式: Ball & Stick
原始 CIF 数据
# CIF generated by HEAS from Alexandria entry agm005799892
data_agm005799892
_cell_length_a     6.35291
_cell_length_b     6.35291
_cell_length_c     8.67758
_cell_angle_alpha  68.52760
_cell_angle_beta   68.52760
_cell_angle_gamma  60.00003
_cell_volume       274.87528
_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
  Th1 Th 0.00000 0.00000 0.00000 1.00000
  Hg1 Hg 0.07268 0.07268 0.30659 1.00000
  Hg2 Hg 0.07268 0.54806 0.30659 1.00000
  Hg3 Hg 0.45194 0.92732 0.69341 1.00000
  Hg4 Hg 0.92732 0.45194 0.69341 1.00000
  Hg5 Hg 0.92732 0.92732 0.69341 1.00000
  Hg6 Hg 0.54806 0.07268 0.30659 1.00000
  Pb1 Pb 0.50000 0.50000 0.50000 1.00000
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