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SbTe4P

Alexandria ALEX

Alex-ID: agm005474229 · 空间群: F-43m (#216)

基础信息

化学式
SbTe4P
Alex-ID
agm005474229
元素数
3
位点数
6
空间群
F-43m (#216)
晶系
cubic
体积
172.98
ų
晶胞参数 a
6.2542
Å
晶胞参数 b
6.2542
Å
晶胞参数 c
6.2542
Å
α 角
60.00
°
β 角
60.00
°
γ 角
60.00
°

组成

元素组成(原子分数)
组成信息
化学式
SbTe4P
Sb
1.00 · 16.7%
Te
4.00 · 66.7%
P
1.00 · 16.7%

能量与稳定性

凸包上方能量
0.9004
eV/atom
形成能
0.8470
eV/atom
校正后总能量
-17.0172
eV
原始总能量
-17.0172
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
4.6635
总磁矩
1.3415
μB

其他信息

原型 ID

ABC4_12_spg216

分解产物

Sb2Te3 Te P

计算时间

2023-03-21 18:03:53.063962

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: agm005474229).

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 agm005474229
data_agm005474229
_cell_length_a     6.25422
_cell_length_b     6.25422
_cell_length_c     6.25422
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       172.98373
_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
  Sb1 Sb 0.00000 0.00000 0.00000 1.00000
  Te1 Te 0.37503 0.87492 0.37503 1.00000
  Te2 Te 0.87492 0.37503 0.37503 1.00000
  Te3 Te 0.37503 0.37503 0.87492 1.00000
  Te4 Te 0.37503 0.37503 0.37503 1.00000
  P1 P 0.75000 0.75000 0.75000 1.00000
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