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Tl2ZnSb2

Alexandria ALEX

Alex-ID: agm005409180 · 空间群: I4/mmm (#139)

基础信息

化学式
Tl2ZnSb2
Alex-ID
agm005409180
元素数
3
位点数
5
空间群
I4/mmm (#139)
晶系
tetragonal
体积
162.36
ų
晶胞参数 a
6.0844
Å
晶胞参数 b
6.0844
Å
晶胞参数 c
6.0844
Å
α 角
118.66
°
β 角
118.66
°
γ 角
92.34
°

组成

元素组成(原子分数)
组成信息
化学式
Tl2ZnSb2
Tl
2.00 · 40.0%
Zn
1.00 · 20.0%
Sb
2.00 · 40.0%

能量与稳定性

凸包上方能量
0.2588
eV/atom
形成能
0.2250
eV/atom
校正后总能量
-13.1306
eV
原始总能量
-13.1306
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
2.7257
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C2_25_spg139

分解产物

TlZnSb Sb Tl2Sb

计算时间

2023-03-17 22:14:19.208725

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: agm005409180).

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 agm005409180
data_agm005409180
_cell_length_a     6.08440
_cell_length_b     6.08440
_cell_length_c     6.08440
_cell_angle_alpha  118.65586
_cell_angle_beta   118.65586
_cell_angle_gamma  92.34432
_cell_volume       162.36063
_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 0.25000 0.75000 0.50000 1.00000
  Tl2 Tl 0.75000 0.25000 0.50000 1.00000
  Zn1 Zn 0.00000 0.00000 0.00000 1.00000
  Sb1 Sb 0.68023 0.68023 0.00000 1.00000
  Sb2 Sb 0.31977 0.31977 0.00000 1.00000
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