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Tl6In2Hg2Pb

Alexandria ALEX

Alex-ID: agm004576355 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式
Tl6In2Hg2Pb
Alex-ID
agm004576355
元素数
4
位点数
11
空间群
P-1 (#2)
晶系
triclinic
体积
333.91
ų
晶胞参数 a
13.9524
Å
晶胞参数 b
9.7526
Å
晶胞参数 c
10.7486
Å
α 角
123.76
°
β 角
75.37
°
γ 角
50.88
°

组成

元素组成（原子分数）
组成信息
化学式
Tl6In2Hg2Pb
Tl
6.00 · 54.5%
In
2.00 · 18.2%
Hg
2.00 · 18.2%
Pb
1.00 · 9.1%

能量与稳定性

凸包上方能量
0.0467
eV/atom
形成能
0.0399
eV/atom
校正后总能量
-23.7284
eV
原始总能量
-23.7284
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0430
eV
费米能级态密度
4.2566
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C2D6_646_spg2

分解产物

Tl4Hg3 Tl6In In TlPb

计算时间

2022-06-24 04:19:40.499187

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: agm004576355).

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 agm004576355
data_agm004576355
_cell_length_a     13.95240
_cell_length_b     9.75262
_cell_length_c     10.74861
_cell_angle_alpha  123.75911
_cell_angle_beta   75.37172
_cell_angle_gamma  50.87503
_cell_volume       333.91255
_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
  Tl1 Tl 0.29796 0.94767 0.70682 1.00000
  Tl2 Tl 0.48127 0.37025 0.85407 1.00000
  Tl3 Tl 0.37268 0.95689 0.02760 1.00000
  Tl4 Tl 0.51873 0.62975 0.14593 1.00000
  Tl5 Tl 0.62732 0.04311 0.97240 1.00000
  Tl6 Tl 0.70204 0.05233 0.29318 1.00000
  In1 In 0.09908 0.70193 0.71058 1.00000
  In2 In 0.90092 0.29807 0.28942 1.00000
  Hg1 Hg 0.89170 0.36282 0.76418 1.00000
  Hg2 Hg 0.10830 0.63718 0.23582 1.00000
  Pb1 Pb 0.50000 0.00000 0.50000 1.00000
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