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K4SbTe5

Alexandria ALEX

Alex-ID: agm003660191 · 空间群: I4 (#79)

基础信息

化学式
K4SbTe5
Alex-ID
agm003660191
元素数
3
位点数
10
空间群
I4 (#79)
晶系
tetragonal
体积
439.12
ų
晶胞参数 a
7.1954
Å
晶胞参数 b
8.6007
Å
晶胞参数 c
8.6007
Å
α 角
79.92
°
β 角
65.27
°
γ 角
65.27
°

组成

元素组成(原子分数)
组成信息
化学式
K4SbTe5
K
4.00 · 40.0%
Sb
1.00 · 10.0%
Te
5.00 · 50.0%

能量与稳定性

凸包上方能量
0.1851
eV/atom
形成能
-0.5511
eV/atom
校正后总能量
-29.7510
eV
原始总能量
-29.7510
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0970
eV
费米能级态密度
4.9864
总磁矩
0.7133
μB

其他信息

原型 ID

AB4C5_149_spg79

分解产物

K2Te3 KSbTe2 K3SbTe3

计算时间

2022-04-06 16:58:43.844194

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: agm003660191).

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 agm003660191
data_agm003660191
_cell_length_a     7.19536
_cell_length_b     8.60069
_cell_length_c     8.60069
_cell_angle_alpha  79.92274
_cell_angle_beta   65.27262
_cell_angle_gamma  65.27262
_cell_volume       439.12227
_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
  K1 K 0.40040 0.38932 0.79975 1.00000
  K2 K 0.78972 0.79975 0.61068 1.00000
  K3 K 0.20015 0.20025 0.38932 1.00000
  K4 K 0.58947 0.61068 0.20025 1.00000
  Sb1 Sb 0.08692 1.00000 1.00000 1.00000
  Te1 Te 0.91858 0.31754 0.83267 1.00000
  Te2 Te 0.23611 0.83267 0.68246 1.00000
  Te3 Te 0.75124 0.16733 0.31754 1.00000
  Te4 Te 0.06878 0.68246 0.16733 1.00000
  Te5 Te 0.46893 1.00000 1.00000 1.00000
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