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TlTe5S3

Alexandria ALEX

Alex-ID: agm072430366 · 空间群: P1 (#1)

基础信息

化学式
TlTe5S3
Alex-ID
agm072430366
元素数
3
位点数
9
空间群
P1 (#1)
晶系
triclinic
体积
327.63
ų
晶胞参数 a
6.3935
Å
晶胞参数 b
7.8361
Å
晶胞参数 c
8.0138
Å
α 角
119.74
°
β 角
81.29
°
γ 角
109.95
°

组成

元素组成(原子分数)
组成信息
化学式
TlTe5S3
Tl
1.00 · 11.1%
Te
5.00 · 55.6%
S
3.00 · 33.3%

能量与稳定性

凸包上方能量
0.1017
eV/atom
形成能
-0.1742
eV/atom
校正后总能量
-32.0252
eV
原始总能量
-30.0348
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
2.0653
总磁矩
0.0000
μB

其他信息

原型 ID

AB3C5_1409_spg8

分解产物

Tl2TeS3 Te TlS11

计算时间

2024-09-24 23:00:46.546488

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: agm072430366).

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 agm072430366
data_agm072430366
_cell_length_a     6.39348
_cell_length_b     7.83606
_cell_length_c     8.01380
_cell_angle_alpha  119.73554
_cell_angle_beta   81.28540
_cell_angle_gamma  109.94698
_cell_volume       327.63124
_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 0.97005 0.84147 0.99804 1.00000
  Te1 Te 0.49015 0.25578 0.99292 1.00000
  Te2 Te 0.64963 0.63071 0.30713 1.00000
  Te3 Te 0.35678 0.39205 0.74896 1.00000
  Te4 Te 0.81910 0.31653 0.66253 1.00000
  Te5 Te 0.14185 0.62261 0.33154 1.00000
  S1 S 0.44710 0.74352 0.96179 1.00000
  S2 S 0.99362 0.30067 0.35921 1.00000
  S3 S 0.13173 0.89666 0.63788 1.00000
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