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K5Pb2S5

Alexandria ALEX

Alex-ID: agm003374170 · 空间群: C2/m (#12)

基础信息

化学式
K5Pb2S5
Alex-ID
agm003374170
元素数
3
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
386.54
ų
晶胞参数 a
4.5343
Å
晶胞参数 b
7.6027
Å
晶胞参数 c
12.4351
Å
α 角
108.24
°
β 角
90.00
°
γ 角
107.35
°

组成

元素组成(原子分数)
组成信息
化学式
K5Pb2S5
K
5.00 · 41.7%
Pb
2.00 · 16.7%
S
5.00 · 41.7%

能量与稳定性

凸包上方能量
0.0256
eV/atom
形成能
-1.1536
eV/atom
校正后总能量
-47.4076
eV
原始总能量
-44.0903
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
2.0820
总磁矩
0.0000
μB

其他信息

原型 ID

A2B5C5_31_spg12

分解产物

K2PbS2 KS

计算时间

2022-02-08 21:46:26.968194

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: agm003374170).

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 agm003374170
data_agm003374170
_cell_length_a     4.53428
_cell_length_b     7.60271
_cell_length_c     12.43513
_cell_angle_alpha  108.24435
_cell_angle_beta   90.00000
_cell_angle_gamma  107.34961
_cell_volume       386.53557
_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 0.50000 0.00000 0.50000 1.00000
  K2 K 0.65984 0.31967 0.05748 1.00000
  K3 K 0.74600 0.49201 0.36225 1.00000
  K4 K 0.25400 0.50799 0.63775 1.00000
  K5 K 0.34016 0.68033 0.94252 1.00000
  Pb1 Pb 0.04584 0.09168 0.79548 1.00000
  Pb2 Pb 0.95416 0.90832 0.20452 1.00000
  S1 S 0.10364 0.20728 0.39081 1.00000
  S2 S 0.66121 0.32242 0.79131 1.00000
  S3 S 0.33879 0.67758 0.20869 1.00000
  S4 S 0.89636 0.79272 0.60919 1.00000
  S5 S 0.00000 0.00000 0.00000 1.00000
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