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K2PbO6

Alexandria ALEX

Alex-ID: agm005289290 · 空间群: C2/m (#12)

基础信息

化学式
K2PbO6
Alex-ID
agm005289290
元素数
3
位点数
9
空间群
C2/m (#12)
晶系
monoclinic
体积
186.85
ų
晶胞参数 a
5.5547
Å
晶胞参数 b
5.5560
Å
晶胞参数 c
6.9568
Å
α 角
108.98
°
β 角
108.86
°
γ 角
95.94
°

组成

元素组成(原子分数)
组成信息
化学式
K2PbO6
K
2.00 · 22.2%
Pb
1.00 · 11.1%
O
6.00 · 66.7%

能量与稳定性

凸包上方能量
0.1258
eV/atom
形成能
-1.1939
eV/atom
校正后总能量
-46.4072
eV
原始总能量
-42.1935
eV

电子结构

间接带隙
0.1613
eV
直接带隙
0.1751
eV
费米能级态密度
1.0178
总磁矩
2.0010
μB

其他信息

原型 ID

AB2C6_1687_spg12

分解产物

K2PbO3 K(PbO2)4 KO4

计算时间

2023-04-21 04:55:25.413340

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: agm005289290).

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 agm005289290
data_agm005289290
_cell_length_a     5.55473
_cell_length_b     5.55595
_cell_length_c     6.95680
_cell_angle_alpha  108.97659
_cell_angle_beta   108.85605
_cell_angle_gamma  95.93597
_cell_volume       186.84674
_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 0.73878 0.26128 0.50031 1.00000
  K2 K 0.26122 0.73872 0.49969 1.00000
  Pb1 Pb 0.00000 0.00000 0.00000 1.00000
  O1 O 0.96915 0.59503 0.06922 1.00000
  O2 O 0.40470 0.02962 0.93028 1.00000
  O3 O 0.17987 0.18007 0.33062 1.00000
  O4 O 0.03085 0.40497 0.93078 1.00000
  O5 O 0.59530 0.97038 0.06972 1.00000
  O6 O 0.82013 0.81993 0.66938 1.00000
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