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Tl3In2

Alexandria ALEX

Alex-ID: agm080212992 · 空间群: P4_332 (#212)

Alexandria Database API

基础信息

化学式
Tl3In2
Alex-ID
agm080212992
元素数
2
位点数
20
空间群
P4_332 (#212)
晶系
cubic
体积
598.05
ų
晶胞参数 a
8.4252
Å
晶胞参数 b
8.4252
Å
晶胞参数 c
8.4252
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
Tl3In2
Tl
12.00 · 60.0%
In
8.00 · 40.0%

能量与稳定性

凸包上方能量
0.0287
eV/atom
形成能
0.0250
eV/atom
校正后总能量
-50.0530
eV
原始总能量
-50.0530
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
8.7593
总磁矩
0.0000
μB

其他信息

原型 ID

A2B3_181_spg213

分解产物

Tl6In In

计算时间

2025-03-11 08:20:10

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: agm080212992).

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 agm080212992
data_agm080212992
_cell_length_a     8.42518
_cell_length_b     8.42518
_cell_length_c     8.42518
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       598.05111
_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 0.95253 0.12481 0.29736 1.00000
  Tl2 Tl 0.54747 0.87519 0.79736 1.00000
  Tl3 Tl 0.04747 0.62481 0.20264 1.00000
  Tl4 Tl 0.45253 0.37519 0.70264 1.00000
  Tl5 Tl 0.29736 0.95253 0.12481 1.00000
  Tl6 Tl 0.79736 0.54747 0.87519 1.00000
  Tl7 Tl 0.20264 0.04747 0.62481 1.00000
  Tl8 Tl 0.70264 0.45253 0.37519 1.00000
  Tl9 Tl 0.12481 0.29736 0.95253 1.00000
  Tl10 Tl 0.87519 0.79736 0.54747 1.00000
  Tl11 Tl 0.62481 0.20264 0.04747 1.00000
  Tl12 Tl 0.37519 0.70264 0.45253 1.00000
  In1 In 0.93627 0.93627 0.93627 1.00000
  In2 In 0.56373 0.06373 0.43627 1.00000
  In3 In 0.06373 0.43627 0.56373 1.00000
  In4 In 0.43627 0.56373 0.06373 1.00000
  In5 In 0.31385 0.31385 0.31385 1.00000
  In6 In 0.18615 0.68615 0.81385 1.00000
  In7 In 0.68615 0.81385 0.18615 1.00000
  In8 In 0.81385 0.18615 0.68615 1.00000
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