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Tl3InHg7

Alexandria ALEX

Alex-ID: agm005963812 · 空间群: Cmcm (#63)

Alexandria Database API

基础信息

化学式
Tl3InHg7
Alex-ID
agm005963812
元素数
3
位点数
22
空间群
Cmcm (#63)
晶系
orthorhombic
体积
646.28
ų
晶胞参数 a
3.2420
Å
晶胞参数 b
15.0827
Å
晶胞参数 c
13.2939
Å
α 角
90.00
°
β 角
90.00
°
γ 角
96.17
°

组成

元素组成（原子分数）
组成信息
化学式
Tl3InHg7
Tl
6.00 · 27.3%
In
2.00 · 9.1%
Hg
14.00 · 63.6%

能量与稳定性

凸包上方能量
0.0638
eV/atom
形成能
0.0616
eV/atom
校正后总能量
-23.4351
eV
原始总能量
-23.4351
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0010
eV
费米能级态密度
7.0799
总磁矩
0.0000
μB

其他信息

原型 ID

AB3C7_280_spg63

分解产物

Hg In Tl4Hg3

计算时间

2023-08-12 06:27:23.421473

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: agm005963812).

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 agm005963812
data_agm005963812
_cell_length_a     3.24198
_cell_length_b     15.08267
_cell_length_c     13.29392
_cell_angle_alpha  89.99999
_cell_angle_beta   90.00000
_cell_angle_gamma  96.16971
_cell_volume       646.27742
_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 0.11373 0.22747 0.37821 1.00000
  Tl2 Tl 0.88627 0.77253 0.62179 1.00000
  Tl3 Tl 0.22221 0.44443 0.75000 1.00000
  Tl4 Tl 0.77779 0.55557 0.25000 1.00000
  Tl5 Tl 0.11373 0.22747 0.12179 1.00000
  Tl6 Tl 0.88627 0.77253 0.87821 1.00000
  In1 In 0.92964 0.85928 0.25000 1.00000
  In2 In 0.07036 0.14072 0.75000 1.00000
  Hg1 Hg 0.47524 0.95047 0.75000 1.00000
  Hg2 Hg 0.52476 0.04953 0.25000 1.00000
  Hg3 Hg 0.45391 0.90781 0.46134 1.00000
  Hg4 Hg 0.54609 0.09219 0.53866 1.00000
  Hg5 Hg 0.54609 0.09219 0.96134 1.00000
  Hg6 Hg 0.45391 0.90781 0.03866 1.00000
  Hg7 Hg 0.35344 0.70689 0.38597 1.00000
  Hg8 Hg 0.64656 0.29311 0.61403 1.00000
  Hg9 Hg 0.28812 0.57623 0.56591 1.00000
  Hg10 Hg 0.71188 0.42377 0.43409 1.00000
  Hg11 Hg 0.71188 0.42377 0.06591 1.00000
  Hg12 Hg 0.28812 0.57623 0.93409 1.00000
  Hg13 Hg 0.35344 0.70689 0.11403 1.00000
  Hg14 Hg 0.64656 0.29311 0.88597 1.00000
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