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Tl5In6Hg

Alexandria ALEX

Alex-ID: agm006111375 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式
Tl5In6Hg
Alex-ID
agm006111375
元素数
3
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
345.06
ų
晶胞参数 a
5.6494
Å
晶胞参数 b
8.4200
Å
晶胞参数 c
8.4200
Å
α 角
81.31
°
β 角
111.84
°
γ 角
111.84
°

组成

元素组成（原子分数）
组成信息
化学式
Tl5In6Hg
Tl
5.00 · 41.7%
Hg
1.00 · 8.3%
In
6.00 · 50.0%

能量与稳定性

凸包上方能量
0.0429
eV/atom
形成能
0.0401
eV/atom
校正后总能量
-28.3292
eV
原始总能量
-28.3292
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
3.6401
总磁矩
0.0000
μB

其他信息

原型 ID

AB5C6_135_spg71

分解产物

Tl6In In Tl4Hg3

计算时间

2023-08-28 16:16:17.029375

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: agm006111375).

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 agm006111375
data_agm006111375
_cell_length_a     5.64941
_cell_length_b     8.41999
_cell_length_c     8.42000
_cell_angle_alpha  81.30940
_cell_angle_beta   111.83819
_cell_angle_gamma  111.83818
_cell_volume       345.06291
_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 0.50000 0.16287 0.83713 1.00000
  Tl2 Tl 1.00000 0.33278 0.66722 1.00000
  Tl3 Tl 0.50000 0.50000 0.50000 1.00000
  Tl4 Tl 0.00000 0.66722 0.33278 1.00000
  Tl5 Tl 0.50000 0.83713 0.16287 1.00000
  Hg1 Hg 0.00000 0.00000 0.00000 1.00000
  In1 In 0.24610 0.08104 0.40858 1.00000
  In2 In 0.75390 0.59142 0.91896 1.00000
  In3 In 0.75505 0.25148 0.25148 1.00000
  In4 In 0.24495 0.74852 0.74852 1.00000
  In5 In 0.24610 0.40858 0.08104 1.00000
  In6 In 0.75390 0.91896 0.59142 1.00000
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