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KNa2PbO4

Alexandria ALEX

Alex-ID: agm004868630 · 空间群: Imma (#74)

Alexandria Database API

基础信息

化学式
KNa2PbO4
Alex-ID
agm004868630
元素数
4
位点数
16
空间群
Imma (#74)
晶系
orthorhombic
体积
257.78
ų
晶胞参数 a
7.4693
Å
晶胞参数 b
7.4693
Å
晶胞参数 c
6.7578
Å
α 角
116.90
°
β 角
116.90
°
γ 角
101.63
°

组成

元素组成（原子分数）
组成信息
化学式
KNa2PbO4
K
2.00 · 12.5%
Na
4.00 · 25.0%
Pb
2.00 · 12.5%
O
8.00 · 50.0%

能量与稳定性

凸包上方能量
0.1782
eV/atom
形成能
-1.4373
eV/atom
校正后总能量
-77.5598
eV
原始总能量
-71.9414
eV

电子结构

间接带隙
0.1790
eV
直接带隙
0.2819
eV
费米能级态密度
0.0289
总磁矩
2.0590
μB

其他信息

原型 ID

ABC2D4_272_spg15

分解产物

K4PbO4 KNa3PbO4 Na2PbO3 K5O6

计算时间

2022-07-18 22:55:51.124611

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: agm004868630).

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 agm004868630
data_agm004868630
_cell_length_a     7.46926
_cell_length_b     7.46926
_cell_length_c     6.75775
_cell_angle_alpha  116.89636
_cell_angle_beta   116.89645
_cell_angle_gamma  101.63321
_cell_volume       257.78349
_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 0.00000 0.50000 0.00001 1.00000
  K2 K 1.00000 0.50000 0.49999 1.00000
  Na1 Na 0.50000 0.00000 0.00000 1.00000
  Na2 Na 0.50000 0.00000 0.50000 1.00000
  Na3 Na 0.00000 0.00000 0.50000 1.00000
  Na4 Na 0.50000 0.50000 1.00000 1.00000
  Pb1 Pb 0.50000 0.50000 0.50000 1.00000
  Pb2 Pb 0.99999 0.00000 1.00000 1.00000
  O1 O 0.23402 0.85528 0.04467 1.00000
  O2 O 0.64471 0.26599 0.45533 1.00000
  O3 O 0.35528 0.73400 0.54467 1.00000
  O4 O 0.76600 0.14472 0.95533 1.00000
  O5 O 0.76326 0.73672 0.98169 1.00000
  O6 O 0.76327 0.73674 0.51831 1.00000
  O7 O 0.23672 0.26327 0.48169 1.00000
  O8 O 0.23674 0.26328 0.01831 1.00000
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