导航

HEAS Data Platform · 材料科学计算数据库

Tl9SbSe6

Alexandria ALEX

Alex-ID: agm005227191 · 空间群: I4/m (#87)

Alexandria Database API

基础信息

化学式
Tl9SbSe6
Alex-ID
agm005227191
元素数
3
位点数
16
空间群
I4/m (#87)
晶系
tetragonal
体积
489.04
ų
晶胞参数 a
8.9979
Å
晶胞参数 b
8.9979
Å
晶胞参数 c
8.9979
Å
α 角
123.06
°
β 角
123.06
°
γ 角
84.77
°

组成

元素组成（原子分数）
组成信息
化学式
Tl9SbSe6
Tl
9.00 · 56.3%
Sb
1.00 · 6.3%
Se
6.00 · 37.5%

能量与稳定性

凸包上方能量
0.0128
eV/atom
形成能
-0.3551
eV/atom
校正后总能量
-52.0437
eV
原始总能量
-52.0437
eV

电子结构

间接带隙
0.7588
eV
直接带隙
0.7784
eV
费米能级态密度
-0.0832
总磁矩
0.0000
μB

其他信息

原型 ID

AB6C9_2_spg87

分解产物

Tl3SbSe3 Tl2Se

计算时间

2023-05-07 10:33:09.880627

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: agm005227191).

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 agm005227191
data_agm005227191
_cell_length_a     8.99791
_cell_length_b     8.99791
_cell_length_c     8.99791
_cell_angle_alpha  123.06375
_cell_angle_beta   123.06375
_cell_angle_gamma  84.77059
_cell_volume       489.04167
_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 0.21036 0.00911 0.52693 1.00000
  Tl2 Tl 0.31656 0.78964 0.79875 1.00000
  Tl3 Tl 0.00000 0.00000 0.00000 1.00000
  Tl4 Tl 0.48218 0.68344 0.47307 1.00000
  Tl5 Tl 0.99089 0.51782 0.20125 1.00000
  Tl6 Tl 0.00911 0.48218 0.79875 1.00000
  Tl7 Tl 0.51782 0.31656 0.52693 1.00000
  Tl8 Tl 0.68344 0.21036 0.20125 1.00000
  Tl9 Tl 0.78964 0.99089 0.47307 1.00000
  Sb1 Sb 0.50000 0.50000 0.00000 1.00000
  Se1 Se 0.72092 0.72092 0.00000 1.00000
  Se2 Se 0.35405 0.81484 0.16889 1.00000
  Se3 Se 0.81484 0.64595 0.46080 1.00000
  Se4 Se 0.27908 0.27908 0.00000 1.00000
  Se5 Se 0.18516 0.35405 0.53920 1.00000
  Se6 Se 0.64595 0.18516 0.83111 1.00000
获取直接链接