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K4TeS2

Alexandria ALEX

Alex-ID: agm096239868 · 空间群: Pm (#6)

基础信息

化学式
K4TeS2
Alex-ID
agm096239868
元素数
3
位点数
7
空间群
Pm (#6)
晶系
monoclinic
体积
278.40
ų
晶胞参数 a
5.0795
Å
晶胞参数 b
6.2652
Å
晶胞参数 c
8.7487
Å
α 角
90.69
°
β 角
89.99
°
γ 角
90.01
°

组成

元素组成(原子分数)
组成信息
化学式
K4TeS2
K
4.00 · 57.1%
Te
1.00 · 14.3%
S
2.00 · 28.6%

能量与稳定性

凸包上方能量
0.0697
eV/atom
形成能
-1.0954
eV/atom
校正后总能量
-23.4734
eV
原始总能量
-22.1465
eV

电子结构

间接带隙
1.0446
eV
直接带隙
1.2404
eV
费米能级态密度
-0.0104
总磁矩
-0.0001
μB

其他信息

原型 ID

AB2C4_111_spg111

分解产物

K2Te KS

计算时间

2025-04-11 13:07:47

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: agm096239868).

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 agm096239868
data_agm096239868
_cell_length_a     5.07952
_cell_length_b     6.26525
_cell_length_c     8.74870
_cell_angle_alpha  90.68618
_cell_angle_beta   89.98645
_cell_angle_gamma  90.00871
_cell_volume       278.40284
_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 0.49992 0.77863 0.80146 1.00000
  K2 K 0.00006 0.80479 0.35761 1.00000
  K3 K 0.00008 0.20885 0.66635 1.00000
  K4 K 0.49994 0.20027 0.16984 1.00000
  Te1 Te 0.99994 0.54236 0.00545 1.00000
  S1 S 0.99999 0.93915 0.99854 1.00000
  S2 S 0.50007 0.02595 0.50074 1.00000
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