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TlHg

Alexandria ALEX

Alex-ID: agm004466765 · 空间群: P4/m (#83)

Alexandria Database API

基础信息

化学式
TlHg
Alex-ID
agm004466765
元素数
2
位点数
16
空间群
P4/m (#83)
晶系
tetragonal
体积
484.13
ų
晶胞参数 a
12.0528
Å
晶胞参数 b
12.0528
Å
晶胞参数 c
3.3326
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
TlHg
Tl
8.00 · 50.0%
Hg
8.00 · 50.0%

能量与稳定性

凸包上方能量
0.0571
eV/atom
形成能
0.0530
eV/atom
校正后总能量
-20.9689
eV
原始总能量
-20.9689
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
6.1579
总磁矩
0.0000
μB

其他信息

原型 ID

AB_2267_spg83

分解产物

Tl4Hg3 Hg

计算时间

2022-05-30 06:27:58.598378

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: agm004466765).

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 agm004466765
data_agm004466765
_cell_length_a     12.05280
_cell_length_b     12.05280
_cell_length_c     3.33261
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       484.12854
_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 0.67351 0.39849 0.50000 1.00000
  Tl2 Tl 0.32649 0.60151 0.50000 1.00000
  Tl3 Tl 0.60151 0.67351 0.50000 1.00000
  Tl4 Tl 0.39849 0.32649 0.50000 1.00000
  Tl5 Tl 0.85075 0.87033 0.00000 1.00000
  Tl6 Tl 0.14925 0.12967 0.00000 1.00000
  Tl7 Tl 0.12967 0.85075 0.00000 1.00000
  Tl8 Tl 0.87033 0.14925 0.00000 1.00000
  Hg1 Hg 0.86079 0.63557 0.50000 1.00000
  Hg2 Hg 0.13921 0.36443 0.50000 1.00000
  Hg3 Hg 0.36443 0.86079 0.50000 1.00000
  Hg4 Hg 0.63557 0.13921 0.50000 1.00000
  Hg5 Hg 0.91068 0.40332 0.00000 1.00000
  Hg6 Hg 0.08932 0.59668 0.00000 1.00000
  Hg7 Hg 0.59668 0.91068 0.00000 1.00000
  Hg8 Hg 0.40332 0.08932 0.00000 1.00000
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