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Tl2InCl3

Alexandria ALEX

Alex-ID: agm040649783 · 空间群: I4/mmm (#139)

基础信息

化学式
Tl2InCl3
Alex-ID
agm040649783
元素数
3
位点数
6
空间群
I4/mmm (#139)
晶系
tetragonal
体积
204.71
ų
晶胞参数 a
10.2597
Å
晶胞参数 b
10.2597
Å
晶胞参数 c
10.2597
Å
α 角
154.17
°
β 角
154.17
°
γ 角
36.85
°

组成

元素组成(原子分数)
组成信息
化学式
Tl2InCl3
Tl
2.00 · 33.3%
In
1.00 · 16.7%
Cl
3.00 · 50.0%

能量与稳定性

凸包上方能量
0.0095
eV/atom
形成能
-1.2319
eV/atom
校正后总能量
-18.6553
eV
原始总能量
-18.6553
eV

电子结构

间接带隙
2.1295
eV
直接带隙
2.1295
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C3_103_spg139

分解产物

InCl TlCl

计算时间

2025-04-13 15:37:53

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: agm040649783).

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 agm040649783
data_agm040649783
_cell_length_a     10.25970
_cell_length_b     10.25970
_cell_length_c     10.25970
_cell_angle_alpha  154.17166
_cell_angle_beta   154.17166
_cell_angle_gamma  36.85016
_cell_volume       204.70637
_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 0.66646 0.66646 0.00000 1.00000
  Tl2 Tl 0.33354 0.33354 0.00000 1.00000
  In1 In 0.00000 0.00000 0.00000 1.00000
  Cl1 Cl 0.50000 0.50000 0.00000 1.00000
  Cl2 Cl 0.83487 0.83487 0.00000 1.00000
  Cl3 Cl 0.16513 0.16513 0.00000 1.00000
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