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TlSn2Te3

Alexandria ALEX

Alex-ID: agm034376512 · 空间群: Immm (#71)

基础信息

化学式
TlSn2Te3
Alex-ID
agm034376512
元素数
3
位点数
6
空间群
Immm (#71)
晶系
orthorhombic
体积
198.72
ų
晶胞参数 a
7.9619
Å
晶胞参数 b
7.9619
Å
晶胞参数 c
7.9619
Å
α 角
147.09
°
β 角
133.06
°
γ 角
58.51
°

组成

元素组成(原子分数)
组成信息
化学式
TlSn2Te3
Tl
1.00 · 16.7%
Sn
2.00 · 33.3%
Te
3.00 · 50.0%

能量与稳定性

凸包上方能量
0.0206
eV/atom
形成能
-0.2602
eV/atom
校正后总能量
-21.3585
eV
原始总能量
-21.3585
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
3.4730
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C3_4_spg71

分解产物

TlSn4Te5 Tl2SnTe3

计算时间

2025-04-13 17:42:37

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: agm034376512).

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 agm034376512
data_agm034376512
_cell_length_a     7.96195
_cell_length_b     7.96195
_cell_length_c     7.96195
_cell_angle_alpha  147.08665
_cell_angle_beta   133.06197
_cell_angle_gamma  58.51453
_cell_volume       198.71996
_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 0.00000 0.00000 0.00000 1.00000
  Sn1 Sn 0.33390 0.33390 0.00000 1.00000
  Sn2 Sn 0.66610 0.66610 0.00000 1.00000
  Te1 Te 0.82124 0.32124 0.50000 1.00000
  Te2 Te 0.17876 0.67876 0.50000 1.00000
  Te3 Te 0.50000 0.00000 0.50000 1.00000
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