导航

HEAS Data Platform · 材料科学计算数据库

Tl2Cd7Hg12

Alexandria ALEX

Alex-ID: agm005672364 · 空间群: P-3 (#147)

Alexandria Database API

基础信息

化学式
Tl2Cd7Hg12
Alex-ID
agm005672364
元素数
3
位点数
21
空间群
P-3 (#147)
晶系
trigonal
体积
549.63
ų
晶胞参数 a
3.4315
Å
晶胞参数 b
13.5996
Å
晶胞参数 c
13.5996
Å
α 角
120.00
°
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
Tl2Cd7Hg12
Tl
2.00 · 9.5%
Cd
7.00 · 33.3%
Hg
12.00 · 57.1%

能量与稳定性

凸包上方能量
0.0636
eV/atom
形成能
0.0567
eV/atom
校正后总能量
-14.3370
eV
原始总能量
-14.3370
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
8.0665
总磁矩
0.0000
μB

其他信息

原型 ID

A2B7C12_15_spg174

分解产物

Tl4Cd3Hg4 Hg Cd

计算时间

2023-06-21 09:01:41.832298

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: agm005672364).

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 agm005672364
data_agm005672364
_cell_length_a     3.43149
_cell_length_b     13.59964
_cell_length_c     13.59962
_cell_angle_alpha  119.99995
_cell_angle_beta   89.99996
_cell_angle_gamma  90.00004
_cell_volume       549.62746
_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 0.26931 0.33333 0.66667 1.00000
  Tl2 Tl 0.73069 0.66667 0.33333 1.00000
  Cd1 Cd 0.50000 0.00000 0.00000 1.00000
  Cd2 Cd 0.26674 0.88041 0.32231 1.00000
  Cd3 Cd 0.26674 0.44190 0.11959 1.00000
  Cd4 Cd 0.26674 0.67769 0.55810 1.00000
  Cd5 Cd 0.73326 0.11959 0.67769 1.00000
  Cd6 Cd 0.73326 0.55810 0.88041 1.00000
  Cd7 Cd 0.73326 0.32231 0.44190 1.00000
  Hg1 Hg 0.23745 0.65447 0.09596 1.00000
  Hg2 Hg 0.23745 0.44149 0.34553 1.00000
  Hg3 Hg 0.23745 0.90404 0.55851 1.00000
  Hg4 Hg 0.76255 0.34553 0.90404 1.00000
  Hg5 Hg 0.76255 0.55851 0.65447 1.00000
  Hg6 Hg 0.76255 0.09596 0.44149 1.00000
  Hg7 Hg 0.21632 0.12982 0.24696 1.00000
  Hg8 Hg 0.21632 0.11713 0.87018 1.00000
  Hg9 Hg 0.21632 0.75304 0.88287 1.00000
  Hg10 Hg 0.78368 0.87018 0.75304 1.00000
  Hg11 Hg 0.78368 0.88287 0.12982 1.00000
  Hg12 Hg 0.78368 0.24696 0.11713 1.00000
获取直接链接