导航

HEAS Data Platform · 材料科学计算数据库

Tl3Hg3Cl

Alexandria ALEX

Alex-ID: agm005402302 · 空间群: Pm-3n (#223)

Alexandria Database API

基础信息

化学式
Tl3Hg3Cl
Alex-ID
agm005402302
元素数
3
位点数
14
空间群
Pm-3n (#223)
晶系
cubic
体积
637.54
ų
晶胞参数 a
8.6067
Å
晶胞参数 b
8.6067
Å
晶胞参数 c
8.6067
Å
α 角
90.00
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
Tl3Hg3Cl
Tl
6.00 · 42.9%
Hg
6.00 · 42.9%
Cl
2.00 · 14.3%

能量与稳定性

凸包上方能量
0.4082
eV/atom
形成能
0.0311
eV/atom
校正后总能量
-18.4349
eV
原始总能量
-18.4349
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
5.0798
总磁矩
0.0000
μB

其他信息

原型 ID

AB3C3_138_spg223

分解产物

Tl4Hg3 Hg TlCl

计算时间

2022-10-03 04:06:31

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: agm005402302).

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 agm005402302
data_agm005402302
_cell_length_a     8.60669
_cell_length_b     8.60669
_cell_length_c     8.60669
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       637.54173
_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 0.25000 0.00000 0.50000 1.00000
  Tl2 Tl 0.00000 0.50000 0.25000 1.00000
  Tl3 Tl 0.50000 0.75000 0.00000 1.00000
  Tl4 Tl 0.75000 0.00000 0.50000 1.00000
  Tl5 Tl 0.00000 0.50000 0.75000 1.00000
  Tl6 Tl 0.50000 0.25000 0.00000 1.00000
  Hg1 Hg 0.00000 0.25000 0.50000 1.00000
  Hg2 Hg 0.00000 0.75000 0.50000 1.00000
  Hg3 Hg 0.50000 0.00000 0.75000 1.00000
  Hg4 Hg 0.75000 0.50000 0.00000 1.00000
  Hg5 Hg 0.50000 0.00000 0.25000 1.00000
  Hg6 Hg 0.25000 0.50000 0.00000 1.00000
  Cl1 Cl 0.50000 0.50000 0.50000 1.00000
  Cl2 Cl 0.00000 0.00000 0.00000 1.00000
获取直接链接