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K18Na

Alexandria ALEX

Alex-ID: agm066686751 · 空间群: R-3 (#148)

基础信息

化学式
K18Na
Alex-ID
agm066686751
元素数
2
位点数
19
空间群
R-3 (#148)
晶系
trigonal
体积
1,357.68
ų
晶胞参数 a
11.0732
Å
晶胞参数 b
11.0732
Å
晶胞参数 c
11.0732
Å
α 角
90.34
°
β 角
90.34
°
γ 角
90.34
°

组成

元素组成(原子分数)
组成信息
化学式
K18Na
K
18.00 · 94.7%
Na
1.00 · 5.3%

能量与稳定性

凸包上方能量
0.0230
eV/atom
形成能
0.0228
eV/atom
校正后总能量
-20.7247
eV
原始总能量
-20.7247
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
17.3969
总磁矩
-0.0002
μB

其他信息

原型 ID

AB18_41_spg148

分解产物

KNa2 K

计算时间

2025-02-05 16:19:37

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: agm066686751).

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 agm066686751
data_agm066686751
_cell_length_a     11.07320
_cell_length_b     11.07320
_cell_length_c     11.07320
_cell_angle_alpha  90.33603
_cell_angle_beta   90.33603
_cell_angle_gamma  90.33603
_cell_volume       1357.67815
_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 0.52583 0.79889 0.44627 1.00000
  K2 K 0.79889 0.44627 0.52583 1.00000
  K3 K 0.44627 0.52583 0.79889 1.00000
  K4 K 0.47417 0.20111 0.55373 1.00000
  K5 K 0.20111 0.55373 0.47417 1.00000
  K6 K 0.55373 0.47417 0.20111 1.00000
  K7 K 0.14911 0.04501 0.36948 1.00000
  K8 K 0.63052 0.85089 0.95499 1.00000
  K9 K 0.95499 0.63052 0.85089 1.00000
  K10 K 0.85089 0.95499 0.63052 1.00000
  K11 K 0.36948 0.14911 0.04501 1.00000
  K12 K 0.04501 0.36948 0.14911 1.00000
  K13 K 0.88727 0.73571 0.25806 1.00000
  K14 K 0.26429 0.74194 0.11273 1.00000
  K15 K 0.74194 0.11273 0.26429 1.00000
  K16 K 0.11273 0.26429 0.74194 1.00000
  K17 K 0.73571 0.25806 0.88727 1.00000
  K18 K 0.25806 0.88727 0.73571 1.00000
  Na1 Na 0.00000 0.00000 0.00000 1.00000
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