导航

HEAS Data Platform · 材料科学计算数据库

Tl6Hg3TeSe2

Alexandria ALEX

Alex-ID: agm004635807 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式
Tl6Hg3TeSe2
Alex-ID
agm004635807
元素数
4
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
425.88
ų
晶胞参数 a
8.0893
Å
晶胞参数 b
8.0893
Å
晶胞参数 c
7.9054
Å
α 角
99.62
°
β 角
99.62
°
γ 角
119.27
°

组成

元素组成（原子分数）
组成信息
化学式
Tl6Hg3TeSe2
Tl
6.00 · 50.0%
Hg
3.00 · 25.0%
Te
1.00 · 8.3%
Se
2.00 · 16.7%

能量与稳定性

凸包上方能量
0.0282
eV/atom
形成能
-0.2322
eV/atom
校正后总能量
-28.1899
eV
原始总能量
-28.1899
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.3413
eV
费米能级态密度
0.9474
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C3D6_175_spg12

分解产物

Tl2Se Tl2Te Hg

计算时间

2022-06-29 06:36:42.342093

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: agm004635807).

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 agm004635807
data_agm004635807
_cell_length_a     8.08930
_cell_length_b     8.08930
_cell_length_c     7.90543
_cell_angle_alpha  99.62290
_cell_angle_beta   99.62290
_cell_angle_gamma  119.26873
_cell_volume       425.87750
_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 0.92864 0.57779 0.78154 1.00000
  Tl2 Tl 0.71760 0.71760 0.20940 1.00000
  Tl3 Tl 0.07136 0.42221 0.21846 1.00000
  Tl4 Tl 0.57779 0.92864 0.78154 1.00000
  Tl5 Tl 0.28240 0.28240 0.79060 1.00000
  Tl6 Tl 0.42221 0.07136 0.21846 1.00000
  Hg1 Hg 0.15304 0.84696 0.50000 1.00000
  Hg2 Hg 0.84696 0.15304 0.50000 1.00000
  Hg3 Hg 0.50000 0.50000 0.50000 1.00000
  Te1 Te 0.00000 0.00000 0.00000 1.00000
  Se1 Se 0.33128 0.66872 0.00000 1.00000
  Se2 Se 0.66872 0.33128 0.00000 1.00000
获取直接链接