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K3NaZnO3

Alexandria ALEX

Alex-ID: agm080348976 · 空间群: P2_13 (#198)

Alexandria Database API

基础信息

化学式
K3NaZnO3
Alex-ID
agm080348976
元素数
4
位点数
32
空间群
P2_13 (#198)
晶系
cubic
体积
681.39
ų
晶胞参数 a
8.7996
Å
晶胞参数 b
8.7996
Å
晶胞参数 c
8.7996
Å
α 角
90.00
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
K3NaZnO3
K
12.00 · 37.5%
Na
4.00 · 12.5%
Zn
4.00 · 12.5%
O
12.00 · 37.5%

能量与稳定性

凸包上方能量
0.0632
eV/atom
形成能
-1.4670
eV/atom
校正后总能量
-130.0576
eV
原始总能量
-121.6301
eV

电子结构

间接带隙
1.3755
eV
直接带隙
1.3950
eV
费米能级态密度
-0.0054
总磁矩
0.0000
μB

其他信息

原型 ID

ABC3D3_128_spg198

分解产物

K7NaZn2O6 KNa7Zn2O6

计算时间

2025-03-22 08:14:19

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: agm080348976).

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 agm080348976
data_agm080348976
_cell_length_a     8.79964
_cell_length_b     8.79964
_cell_length_c     8.79964
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       681.38890
_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 0.53772 0.26881 0.58474 1.00000
  K2 K 0.96228 0.73119 0.08474 1.00000
  K3 K 0.46228 0.76881 0.91526 1.00000
  K4 K 0.03772 0.23119 0.41526 1.00000
  K5 K 0.58474 0.53772 0.26881 1.00000
  K6 K 0.08474 0.96228 0.73119 1.00000
  K7 K 0.91526 0.46228 0.76881 1.00000
  K8 K 0.41526 0.03772 0.23119 1.00000
  K9 K 0.26881 0.58474 0.53772 1.00000
  K10 K 0.73119 0.08474 0.96228 1.00000
  K11 K 0.76881 0.91526 0.46228 1.00000
  K12 K 0.23119 0.41526 0.03772 1.00000
  Na1 Na 0.62531 0.62531 0.62531 1.00000
  Na2 Na 0.87469 0.37469 0.12531 1.00000
  Na3 Na 0.37469 0.12531 0.87469 1.00000
  Na4 Na 0.12531 0.87469 0.37469 1.00000
  Zn1 Zn 0.06751 0.06751 0.06751 1.00000
  Zn2 Zn 0.43249 0.93249 0.56751 1.00000
  Zn3 Zn 0.93249 0.56751 0.43249 1.00000
  Zn4 Zn 0.56751 0.43249 0.93249 1.00000
  O1 O 0.49365 0.76840 0.43697 1.00000
  O2 O 0.00635 0.23160 0.93697 1.00000
  O3 O 0.50635 0.26840 0.06303 1.00000
  O4 O 0.99365 0.73160 0.56303 1.00000
  O5 O 0.43697 0.49365 0.76840 1.00000
  O6 O 0.93697 0.00635 0.23160 1.00000
  O7 O 0.06303 0.50635 0.26840 1.00000
  O8 O 0.56303 0.99365 0.73160 1.00000
  O9 O 0.76840 0.43697 0.49365 1.00000
  O10 O 0.23160 0.93697 0.00635 1.00000
  O11 O 0.26840 0.06303 0.50635 1.00000
  O12 O 0.73160 0.56303 0.99365 1.00000
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