Tl3In3(HgTe)2

Alexandria ALEX

Alex-ID: agm071249983 · 空间群: P4_332 (#212)

Alexandria Database API

基础信息

化学式

Tl3In3(HgTe)2

Alex-ID

agm071249983

元素数

位点数

空间群

P4_332 (#212)

晶系

cubic

体积

2,273.78

Å³

晶胞参数 a

13.1497

晶胞参数 b

13.1497

晶胞参数 c

13.1497

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

Tl3In3(HgTe)2

12.00 · 30.0%

8.00 · 20.0%

能量与稳定性

凸包上方能量

0.4219

eV/atom

形成能

0.2550

eV/atom

校正后总能量

-79.4508

原始总能量

-79.4508

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

46.6259

总磁矩

0.0000

μB

其他信息

原型 ID

A2B2C3D3_50_spg212

分解产物

Tl2Te TlInTe2 Hg In

计算时间

2024-08-07 02:52:39.477646

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: agm071249983).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm071249983
data_agm071249983
_cell_length_a     13.14971
_cell_length_b     13.14971
_cell_length_c     13.14971
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       2273.78045
_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 0.62500 0.73005 0.51995 1.00000
  Tl2 Tl 0.87500 0.26995 0.01995 1.00000
  Tl3 Tl 0.37500 0.23005 0.98005 1.00000
  Tl4 Tl 0.12500 0.76995 0.48005 1.00000
  Tl5 Tl 0.51995 0.62500 0.73005 1.00000
  Tl6 Tl 0.01995 0.87500 0.26995 1.00000
  Tl7 Tl 0.98005 0.37500 0.23005 1.00000
  Tl8 Tl 0.48005 0.12500 0.76995 1.00000
  Tl9 Tl 0.73005 0.51995 0.62500 1.00000
  Tl10 Tl 0.26995 0.01995 0.87500 1.00000
  Tl11 Tl 0.23005 0.98005 0.37500 1.00000
  Tl12 Tl 0.76995 0.48005 0.12500 1.00000
  In1 In 0.62500 0.89673 0.35327 1.00000
  In2 In 0.87500 0.10327 0.85327 1.00000
  In3 In 0.37500 0.39673 0.14673 1.00000
  In4 In 0.12500 0.60327 0.64673 1.00000
  In5 In 0.35327 0.62500 0.89673 1.00000
  In6 In 0.85327 0.87500 0.10327 1.00000
  In7 In 0.14673 0.37500 0.39673 1.00000
  In8 In 0.64673 0.12500 0.60327 1.00000
  In9 In 0.89673 0.35327 0.62500 1.00000
  In10 In 0.10327 0.85327 0.87500 1.00000
  In11 In 0.39673 0.14673 0.37500 1.00000
  In12 In 0.60327 0.64673 0.12500 1.00000
  Hg1 Hg 0.50698 0.50698 0.50698 1.00000
  Hg2 Hg 0.99302 0.49302 0.00698 1.00000
  Hg3 Hg 0.49302 0.00698 0.99302 1.00000
  Hg4 Hg 0.00698 0.99302 0.49302 1.00000
  Hg5 Hg 0.75698 0.25698 0.24302 1.00000
  Hg6 Hg 0.74302 0.74302 0.74302 1.00000
  Hg7 Hg 0.25698 0.24302 0.75698 1.00000
  Hg8 Hg 0.24302 0.75698 0.25698 1.00000
  Te1 Te 0.87684 0.87684 0.87684 1.00000
  Te2 Te 0.62316 0.12316 0.37684 1.00000
  Te3 Te 0.12316 0.37684 0.62316 1.00000
  Te4 Te 0.37684 0.62316 0.12316 1.00000
  Te5 Te 0.12684 0.62684 0.87316 1.00000
  Te6 Te 0.37316 0.37316 0.37316 1.00000
  Te7 Te 0.62684 0.87316 0.12684 1.00000
  Te8 Te 0.87316 0.12684 0.62684 1.00000

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