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K4Si2PbS6

Alexandria ALEX

Alex-ID: agm020341985 · 空间群: C2 (#5)

基础信息

化学式
K4Si2PbS6
Alex-ID
agm020341985
元素数
4
位点数
13
空间群
C2 (#5)
晶系
monoclinic
体积
370.36
ų
晶胞参数 a
7.3719
Å
晶胞参数 b
7.3719
Å
晶胞参数 c
8.0685
Å
α 角
81.88
°
β 角
98.12
°
γ 角
61.51
°

组成

元素组成(原子分数)
组成信息
化学式
K4Si2PbS6
K
4.00 · 30.8%
Si
2.00 · 15.4%
Pb
1.00 · 7.7%
S
6.00 · 46.2%

能量与稳定性

凸包上方能量
0.0129
eV/atom
形成能
-1.3363
eV/atom
校正后总能量
-61.0996
eV
原始总能量
-57.1188
eV

电子结构

间接带隙
2.5779
eV
直接带隙
2.6677
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C4D6_94_spg5

分解产物

K2SiS3 Pb

计算时间

2025-02-12 23:30:46

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: agm020341985).

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 agm020341985
data_agm020341985
_cell_length_a     7.37185
_cell_length_b     7.37185
_cell_length_c     8.06846
_cell_angle_alpha  81.87551
_cell_angle_beta   98.12449
_cell_angle_gamma  61.50853
_cell_volume       370.35974
_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 0.48877 0.48877 0.50000 1.00000
  K2 K 0.33406 0.33406 0.00000 1.00000
  K3 K 0.66838 0.66838 0.00000 1.00000
  K4 K 0.81449 0.81449 0.50000 1.00000
  Si1 Si 0.06012 0.94729 0.15284 1.00000
  Si2 Si 0.94729 0.06012 0.84716 1.00000
  Pb1 Pb 0.16015 0.16015 0.50000 1.00000
  S1 S 0.36292 0.92116 0.24854 1.00000
  S2 S 0.07288 0.65128 0.22449 1.00000
  S3 S 0.65128 0.07288 0.77551 1.00000
  S4 S 0.92116 0.36292 0.75146 1.00000
  S5 S 0.82934 0.19361 0.25843 1.00000
  S6 S 0.19361 0.82934 0.74157 1.00000
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