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Tl8CdIn3

Alexandria ALEX

Alex-ID: agm005997928 · 空间群: P-31m (#162)

Alexandria Database API

基础信息

化学式
Tl8CdIn3
Alex-ID
agm005997928
元素数
3
位点数
12
空间群
P-31m (#162)
晶系
trigonal
体积
392.94
ų
晶胞参数 a
8.4344
Å
晶胞参数 b
8.4351
Å
晶胞参数 c
6.3776
Å
α 角
90.00
°
β 角
90.00
°
γ 角
120.00
°

组成

元素组成（原子分数）
组成信息
化学式
Tl8CdIn3
Tl
8.00 · 66.7%
Cd
1.00 · 8.3%
In
3.00 · 25.0%

能量与稳定性

凸包上方能量
0.1344
eV/atom
形成能
0.1285
eV/atom
校正后总能量
-26.6211
eV
原始总能量
-26.6211
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
6.8030
总磁矩
0.0000
μB

其他信息

原型 ID

AB3C8_292_spg162

分解产物

Tl5Cd2 CdIn6 Tl6In

计算时间

2023-09-11 20:04:31

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: agm005997928).

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 agm005997928
data_agm005997928
_cell_length_a     8.43436
_cell_length_b     8.43506
_cell_length_c     6.37756
_cell_angle_alpha  89.99872
_cell_angle_beta   90.00166
_cell_angle_gamma  120.00006
_cell_volume       392.93868
_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 0.32497 0.32499 0.76514 1.00000
  Tl2 Tl 0.67499 0.00001 0.76517 1.00000
  Tl3 Tl 0.99999 0.67502 0.76514 1.00000
  Tl4 Tl 0.67503 0.67501 0.23486 1.00000
  Tl5 Tl 0.32501 0.99999 0.23483 1.00000
  Tl6 Tl 0.00001 0.32498 0.23486 1.00000
  Tl7 Tl 0.33333 0.66667 0.49999 1.00000
  Tl8 Tl 0.66667 0.33333 0.50001 1.00000
  Cd1 Cd 0.00000 0.00000 0.50000 1.00000
  In1 In 0.33333 0.66665 0.99999 1.00000
  In2 In 0.66667 0.33335 0.00001 1.00000
  In3 In 0.00000 0.00000 0.00000 1.00000
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