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Tl2In5Sn4

Alexandria ALEX

Alex-ID: agm005642181 · 空间群: P-1 (#2)

基础信息

化学式
Tl2In5Sn4
Alex-ID
agm005642181
元素数
3
位点数
11
空间群
P-1 (#2)
晶系
triclinic
体积
308.93
ų
晶胞参数 a
6.4975
Å
晶胞参数 b
8.2361
Å
晶胞参数 c
6.4662
Å
α 角
75.45
°
β 角
84.88
°
γ 角
67.28
°

组成

元素组成(原子分数)
组成信息
化学式
Tl2In5Sn4
Tl
2.00 · 18.2%
In
5.00 · 45.5%
Sn
4.00 · 36.4%

能量与稳定性

凸包上方能量
0.0457
eV/atom
形成能
0.0445
eV/atom
校正后总能量
-34.1023
eV
原始总能量
-34.1023
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
4.5213
总磁矩
0.0000
μB

其他信息

原型 ID

A2B4C5_911_spg2

分解产物

Tl6In Sn In

计算时间

2023-06-21 21:27:08.921005

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: agm005642181).

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 agm005642181
data_agm005642181
_cell_length_a     6.49751
_cell_length_b     8.23605
_cell_length_c     6.46620
_cell_angle_alpha  75.45150
_cell_angle_beta   84.87983
_cell_angle_gamma  67.27875
_cell_volume       308.93131
_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 0.09120 0.64002 0.30669 1.00000
  Tl2 Tl 0.90880 0.35998 0.69331 1.00000
  In1 In 0.72336 0.07649 0.06194 1.00000
  In2 In 0.27664 0.92351 0.93806 1.00000
  In3 In 0.00000 0.00000 0.50000 1.00000
  In4 In 0.19541 0.25911 0.16173 1.00000
  In5 In 0.80459 0.74089 0.83827 1.00000
  Sn1 Sn 0.48153 0.19275 0.58901 1.00000
  Sn2 Sn 0.51847 0.80725 0.41099 1.00000
  Sn3 Sn 0.65823 0.45320 0.20107 1.00000
  Sn4 Sn 0.34177 0.54680 0.79893 1.00000
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