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K2LiPa2O7

Alexandria ALEX

Alex-ID: agm004590802 · 空间群: I4/mmm (#139)

Alexandria Database API

基础信息

化学式
K2LiPa2O7
Alex-ID
agm004590802
元素数
4
位点数
12
空间群
I4/mmm (#139)
晶系
tetragonal
体积
212.90
ų
晶胞参数 a
4.3734
Å
晶胞参数 b
4.3734
Å
晶胞参数 c
11.5523
Å
α 角
79.09
°
β 角
79.09
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
K2LiPa2O7
K
2.00 · 16.7%
Li
1.00 · 8.3%
Pa
2.00 · 16.7%
O
7.00 · 58.3%

能量与稳定性

凸包上方能量
0.1892
eV/atom
形成能
-3.0772
eV/atom
校正后总能量
-94.7495
eV
原始总能量
-89.8334
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
7.1334
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C2D7_13_spg12

分解产物

KPaO3 K2O3 KO4 Li3PaO4

计算时间

2022-06-25 13:53:31.356743

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: agm004590802).

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 agm004590802
data_agm004590802
_cell_length_a     4.37343
_cell_length_b     4.37343
_cell_length_c     11.55229
_cell_angle_alpha  79.09249
_cell_angle_beta   79.09249
_cell_angle_gamma  89.99953
_cell_volume       212.90059
_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 0.80844 0.80844 0.38351 1.00000
  K2 K 0.19156 0.19156 0.61649 1.00000
  Li1 Li 0.00000 0.00000 0.00000 1.00000
  Pa1 Pa 0.59609 0.59609 0.80730 1.00000
  Pa2 Pa 0.40391 0.40391 0.19270 1.00000
  O1 O 0.50000 0.50000 0.00000 1.00000
  O2 O 0.31247 0.31247 0.37557 1.00000
  O3 O 0.68753 0.68753 0.62443 1.00000
  O4 O 0.90803 0.40820 0.18446 1.00000
  O5 O 0.40820 0.90803 0.18446 1.00000
  O6 O 0.59180 0.09197 0.81554 1.00000
  O7 O 0.09197 0.59180 0.81554 1.00000
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