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Tl5SbSe6

Alexandria ALEX

Alex-ID: agm003676549 · 空间群: C2/m (#12)

基础信息

化学式
Tl5SbSe6
Alex-ID
agm003676549
元素数
3
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
345.72
ų
晶胞参数 a
7.8039
Å
晶胞参数 b
7.3163
Å
晶胞参数 c
7.3459
Å
α 角
60.13
°
β 角
81.10
°
γ 角
71.90
°

组成

元素组成(原子分数)
组成信息
化学式
Tl5SbSe6
Tl
5.00 · 41.7%
Sb
1.00 · 8.3%
Se
6.00 · 50.0%

能量与稳定性

凸包上方能量
0.0265
eV/atom
形成能
-0.2790
eV/atom
校正后总能量
-40.2459
eV
原始总能量
-40.2459
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0478
eV
费米能级态密度
3.4486
总磁矩
0.0000
μB

其他信息

原型 ID

AB5C6_78_spg12

分解产物

Tl2Se5 Tl3SbSe3 Tl2Se

计算时间

2022-04-10 02:59:59.611408

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: agm003676549).

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 agm003676549
data_agm003676549
_cell_length_a     7.80392
_cell_length_b     7.31634
_cell_length_c     7.34588
_cell_angle_alpha  60.13291
_cell_angle_beta   81.10119
_cell_angle_gamma  71.90288
_cell_volume       345.72267
_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 0.50000 0.16743 0.66515 1.00000
  Tl2 Tl 1.00000 0.33467 0.33067 1.00000
  Tl3 Tl 0.50000 0.50000 0.00000 1.00000
  Tl4 Tl 0.00000 0.66533 0.66933 1.00000
  Tl5 Tl 0.50000 0.83257 0.33485 1.00000
  Sb1 Sb 0.00000 0.00000 0.00000 1.00000
  Se1 Se 0.78083 0.07271 0.32898 1.00000
  Se2 Se 0.21917 0.59831 0.32898 1.00000
  Se3 Se 0.22159 0.25348 0.00000 1.00000
  Se4 Se 0.77841 0.74652 1.00000 1.00000
  Se5 Se 0.78083 0.40169 0.67102 1.00000
  Se6 Se 0.21917 0.92729 0.67102 1.00000
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