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Tl2CdIn3

Alexandria ALEX

Alex-ID: agm017450003 · 空间群: P-1 (#2)

基础信息

化学式
Tl2CdIn3
Alex-ID
agm017450003
元素数
3
位点数
12
空间群
P-1 (#2)
晶系
triclinic
体积
339.18
ų
晶胞参数 a
6.0947
Å
晶胞参数 b
6.6650
Å
晶胞参数 c
9.9647
Å
α 角
102.13
°
β 角
100.05
°
γ 角
115.93
°

组成

元素组成(原子分数)
组成信息
化学式
Tl2CdIn3
Tl
4.00 · 33.3%
Cd
2.00 · 16.7%
In
6.00 · 50.0%

能量与稳定性

凸包上方能量
0.0543
eV/atom
形成能
0.0476
eV/atom
校正后总能量
-27.3593
eV
原始总能量
-27.3593
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0195
eV
费米能级态密度
3.9987
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C3_1816_spg12

分解产物

Tl5Cd2 CdIn6 Tl6In

计算时间

2025-04-13 14:09:42

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: agm017450003).

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 agm017450003
data_agm017450003
_cell_length_a     6.09469
_cell_length_b     6.66497
_cell_length_c     9.96475
_cell_angle_alpha  102.12667
_cell_angle_beta   100.04616
_cell_angle_gamma  115.93267
_cell_volume       339.17911
_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 0.24791 0.74825 0.49634 1.00000
  Tl2 Tl 0.75313 0.74834 0.99906 1.00000
  Tl3 Tl 0.75209 0.25175 0.50366 1.00000
  Tl4 Tl 0.24687 0.25166 0.00094 1.00000
  Cd1 Cd 0.66709 0.66792 0.33307 1.00000
  Cd2 Cd 0.33291 0.33208 0.66693 1.00000
  In1 In 0.33623 0.82956 0.16901 1.00000
  In2 In 0.17463 0.66679 0.83155 1.00000
  In3 In 0.66377 0.17044 0.83099 1.00000
  In4 In 0.82537 0.33321 0.16845 1.00000
  In5 In 0.16706 0.16805 0.33519 1.00000
  In6 In 0.83294 0.83195 0.66481 1.00000
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