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K8Zn4Pb

Alexandria ALEX

Alex-ID: agm097948015 · 空间群: Cm (#8)

基础信息

化学式
K8Zn4Pb
Alex-ID
agm097948015
元素数
3
位点数
13
空间群
Cm (#8)
晶系
monoclinic
体积
586.00
ų
晶胞参数 a
5.0483
Å
晶胞参数 b
13.6178
Å
晶胞参数 c
12.0462
Å
α 角
132.43
°
β 角
77.91
°
γ 角
89.97
°

组成

元素组成(原子分数)
组成信息
化学式
K8Zn4Pb
K
8.00 · 61.5%
Zn
4.00 · 30.8%
Pb
1.00 · 7.7%

能量与稳定性

凸包上方能量
0.1327
eV/atom
形成能
0.0794
eV/atom
校正后总能量
-16.6065
eV
原始总能量
-16.6065
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0598
eV
费米能级态密度
8.2845
总磁矩
0.0000
μB

其他信息

原型 ID

AB4C8_1203_spg1

分解产物

KZn13 K KPb

计算时间

2025-06-16 09:18:18

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: agm097948015).

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 agm097948015
data_agm097948015
_cell_length_a     5.04830
_cell_length_b     13.61779
_cell_length_c     12.04624
_cell_angle_alpha  132.43373
_cell_angle_beta   77.90996
_cell_angle_gamma  89.97100
_cell_volume       586.00308
_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 0.80699 0.76686 0.23211 1.00000
  K2 K 0.78169 0.31067 0.28279 1.00000
  K3 K 0.53023 0.51942 0.78521 1.00000
  K4 K 0.62386 0.75824 0.59920 1.00000
  K5 K 0.21593 0.14638 0.41505 1.00000
  K6 K 0.33779 0.47360 0.16996 1.00000
  K7 K 0.94110 0.88059 0.96559 1.00000
  K8 K 0.56595 0.14500 0.71424 1.00000
  Zn1 Zn 0.99757 0.06040 0.85114 1.00000
  Zn2 Zn 0.97725 0.39598 0.88944 1.00000
  Zn3 Zn 0.14052 0.53827 0.56376 1.00000
  Zn4 Zn 0.15252 0.90542 0.54199 1.00000
  Pb1 Pb 0.42861 0.09917 0.98952 1.00000
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