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Tl2InPb6

Alexandria ALEX

Alex-ID: agm003481997 · 空间群: P-62m (#189)

基础信息

化学式
Tl2InPb6
Alex-ID
agm003481997
元素数
3
位点数
9
空间群
P-62m (#189)
晶系
hexagonal
体积
284.66
ų
晶胞参数 a
4.1741
Å
晶胞参数 b
8.8740
Å
晶胞参数 c
8.8740
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
Tl2InPb6
Tl
2.00 · 22.2%
In
1.00 · 11.1%
Pb
6.00 · 66.7%

能量与稳定性

凸包上方能量
0.0915
eV/atom
形成能
0.0777
eV/atom
校正后总能量
-29.0532
eV
原始总能量
-29.0532
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
2.9178
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C6_1_spg189

分解产物

Tl2Pb7 In TlPb

计算时间

2022-02-27 19:03:13.846458

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: agm003481997).

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 agm003481997
data_agm003481997
_cell_length_a     4.17405
_cell_length_b     8.87399
_cell_length_c     8.87399
_cell_angle_alpha  120.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       284.65989
_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 0.50000 0.33333 0.66667 1.00000
  Tl2 Tl 0.50000 0.66667 0.33333 1.00000
  In1 In 0.00000 0.00000 0.00000 1.00000
  Pb1 Pb 0.50000 0.00000 0.73422 1.00000
  Pb2 Pb 0.50000 0.73422 0.00000 1.00000
  Pb3 Pb 0.50000 0.26578 0.26578 1.00000
  Pb4 Pb 0.00000 0.62504 0.62504 1.00000
  Pb5 Pb 0.00000 0.37496 0.00000 1.00000
  Pb6 Pb 0.00000 0.00000 0.37496 1.00000
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