导航

HEAS Data Platform · 材料科学计算数据库

Tl6Hg3Sb2

Alexandria ALEX

Alex-ID: agm005606286 · 空间群: Immm (#71)

Alexandria Database API

基础信息

化学式
Tl6Hg3Sb2
Alex-ID
agm005606286
元素数
3
位点数
11
空间群
Immm (#71)
晶系
orthorhombic
体积
348.59
ų
晶胞参数 a
9.3832
Å
晶胞参数 b
9.5935
Å
晶胞参数 c
5.4623
Å
α 角
73.45
°
β 角
54.37
°
γ 角
60.72
°

组成

元素组成（原子分数）
组成信息
化学式
Tl6Hg3Sb2
Tl
6.00 · 54.5%
Hg
3.00 · 27.3%
Sb
2.00 · 18.2%

能量与稳定性

凸包上方能量
0.0405
eV/atom
形成能
0.0283
eV/atom
校正后总能量
-23.2136
eV
原始总能量
-23.2136
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0115
eV
费米能级态密度
4.7015
总磁矩
0.0000
μB

其他信息

原型 ID

A2B3C6_225_spg71

分解产物

Tl4Hg3 Hg Tl2Sb

计算时间

2023-06-12 21:40:23.937435

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: agm005606286).

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 agm005606286
data_agm005606286
_cell_length_a     9.38323
_cell_length_b     9.59353
_cell_length_c     5.46228
_cell_angle_alpha  73.44627
_cell_angle_beta   54.36634
_cell_angle_gamma  60.72255
_cell_volume       348.58852
_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 0.41687 0.67702 0.74418 1.00000
  Tl2 Tl 0.75068 1.00000 0.75499 1.00000
  Tl3 Tl 0.09389 0.32298 0.74418 1.00000
  Tl4 Tl 0.24932 0.00000 0.24501 1.00000
  Tl5 Tl 0.58313 0.32298 0.25582 1.00000
  Tl6 Tl 0.90611 0.67702 0.25582 1.00000
  Hg1 Hg 0.00000 0.00000 0.00000 1.00000
  Hg2 Hg 0.33504 0.32992 1.00000 1.00000
  Hg3 Hg 0.66496 0.67008 0.00000 1.00000
  Sb1 Sb 0.17368 0.65264 0.50000 1.00000
  Sb2 Sb 0.82632 0.34736 0.50000 1.00000
获取直接链接