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Th8Sb5Te3

Alexandria ALEX

Alex-ID: agm009408317 · 空间群: R-3m (#166)

Alexandria Database API

基础信息

化学式
Th8Sb5Te3
Alex-ID
agm009408317
元素数
3
位点数
16
空间群
R-3m (#166)
晶系
trigonal
体积
513.07
ų
晶胞参数 a
8.9588
Å
晶胞参数 b
8.9588
Å
晶胞参数 c
8.9588
Å
α 角
60.40
°
β 角
60.40
°
γ 角
60.40
°

组成

元素组成（原子分数）
组成信息
化学式
Th8Sb5Te3
Th
8.00 · 50.0%
Sb
5.00 · 31.3%
Te
3.00 · 18.8%

能量与稳定性

凸包上方能量
0.0157
eV/atom
形成能
-0.9591
eV/atom
校正后总能量
-104.7617
eV
原始总能量
-104.7617
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
11.5026
总磁矩
0.0000
μB

其他信息

原型 ID

A3B5C8_3_spg166

分解产物

Th6SbTe5 ThSb

计算时间

2024-04-10 15:07:38.395077

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: agm009408317).

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 agm009408317
data_agm009408317
_cell_length_a     8.95876
_cell_length_b     8.95876
_cell_length_c     8.95876
_cell_angle_alpha  60.40418
_cell_angle_beta   60.40418
_cell_angle_gamma  60.40418
_cell_volume       513.07351
_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
  Th1 Th 0.25003 0.25003 0.74721 1.00000
  Th2 Th 0.74721 0.25003 0.25003 1.00000
  Th3 Th 0.25003 0.74721 0.25003 1.00000
  Th4 Th 0.74864 0.74864 0.74864 1.00000
  Th5 Th 0.74997 0.74997 0.25279 1.00000
  Th6 Th 0.25279 0.74997 0.74997 1.00000
  Th7 Th 0.74997 0.25279 0.74997 1.00000
  Th8 Th 0.25136 0.25136 0.25136 1.00000
  Sb1 Sb 0.00000 0.50000 0.50000 1.00000
  Sb2 Sb 0.50000 0.50000 0.00000 1.00000
  Sb3 Sb 0.00000 0.00000 0.00000 1.00000
  Sb4 Sb 0.50000 0.00000 0.50000 1.00000
  Sb5 Sb 0.50000 0.50000 0.50000 1.00000
  Te1 Te 0.00000 0.50000 0.00000 1.00000
  Te2 Te 0.00000 0.00000 0.50000 1.00000
  Te3 Te 0.50000 0.00000 0.00000 1.00000
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