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Cs2K4ZnPb2

Alexandria ALEX

Alex-ID: agm004566252 · 空间群: C2/m (#12)

基础信息

化学式
Cs2K4ZnPb2
Alex-ID
agm004566252
元素数
4
位点数
9
空间群
C2/m (#12)
晶系
monoclinic
体积
434.78
ų
晶胞参数 a
6.6143
Å
晶胞参数 b
8.6794
Å
晶胞参数 c
8.6794
Å
α 角
63.13
°
β 角
79.80
°
γ 角
79.80
°

组成

元素组成(原子分数)
组成信息
化学式
Cs2K4ZnPb2
Cs
2.00 · 22.2%
K
4.00 · 44.4%
Zn
1.00 · 11.1%
Pb
2.00 · 22.2%

能量与稳定性

凸包上方能量
0.0646
eV/atom
形成能
-0.0543
eV/atom
校正后总能量
-15.3056
eV
原始总能量
-15.3056
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0012
eV
费米能级态密度
4.1134
总磁矩
0.0859
μB

其他信息

原型 ID

AB2C2D4_90_spg12

分解产物

KZn13 K CsPb

计算时间

2022-06-19 14:59:20.404156

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: agm004566252).

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 agm004566252
data_agm004566252
_cell_length_a     6.61432
_cell_length_b     8.67941
_cell_length_c     8.67941
_cell_angle_alpha  63.12951
_cell_angle_beta   79.80412
_cell_angle_gamma  79.80412
_cell_volume       434.77563
_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
  Cs1 Cs 0.27235 0.63713 0.63713 1.00000
  Cs2 Cs 0.72765 0.36287 0.36287 1.00000
  K1 K 0.21785 0.65872 0.08665 1.00000
  K2 K 0.78215 0.91335 0.34128 1.00000
  K3 K 0.78215 0.34128 0.91335 1.00000
  K4 K 0.21785 0.08665 0.65872 1.00000
  Zn1 Zn 0.50000 0.00000 0.00000 1.00000
  Pb1 Pb 0.25712 0.17270 0.17270 1.00000
  Pb2 Pb 0.74288 0.82730 0.82730 1.00000
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