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K5LiPb6

Alexandria ALEX

Alex-ID: agm006136199 · 空间群: C2/m (#12)

基础信息

化学式
K5LiPb6
Alex-ID
agm006136199
元素数
3
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
479.20
ų
晶胞参数 a
8.9831
Å
晶胞参数 b
7.2716
Å
晶胞参数 c
8.9172
Å
α 角
65.94
°
β 角
79.81
°
γ 角
64.29
°

组成

元素组成(原子分数)
组成信息
化学式
K5LiPb6
Pb
6.00 · 50.0%
K
5.00 · 41.7%
Li
1.00 · 8.3%

能量与稳定性

凸包上方能量
0.1170
eV/atom
形成能
-0.1275
eV/atom
校正后总能量
-31.2048
eV
原始总能量
-31.2048
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0168
eV
费米能级态密度
8.0571
总磁矩
0.0000
μB

其他信息

原型 ID

AB5C6_127_spg12

分解产物

K3LiPb4 KPb

计算时间

2023-08-31 16:22:29.839803

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: agm006136199).

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 agm006136199
data_agm006136199
_cell_length_a     8.98310
_cell_length_b     7.27158
_cell_length_c     8.91724
_cell_angle_alpha  65.93794
_cell_angle_beta   79.81046
_cell_angle_gamma  64.28584
_cell_volume       479.19909
_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
  Pb1 Pb 0.70040 0.89599 1.00000 1.00000
  Pb2 Pb 0.81261 0.98263 0.28387 1.00000
  Pb3 Pb 0.18738 0.73350 0.28387 1.00000
  Pb4 Pb 0.18739 0.01737 0.71613 1.00000
  Pb5 Pb 0.81262 0.26650 0.71613 1.00000
  Pb6 Pb 0.29960 0.10401 0.00000 1.00000
  K1 K 0.50000 0.21537 0.56926 1.00000
  K2 K 0.00000 0.64114 0.71773 1.00000
  K3 K 1.00000 0.35886 0.28227 1.00000
  K4 K 0.50000 0.50000 0.00000 1.00000
  K5 K 0.50000 0.78463 0.43074 1.00000
  Li1 Li 0.00000 0.00000 0.00000 1.00000
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