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K8NaF4

Alexandria ALEX

Alex-ID: agm097549045 · 空间群: P1 (#1)

基础信息

化学式
K8NaF4
Alex-ID
agm097549045
元素数
3
位点数
13
空间群
P1 (#1)
晶系
triclinic
体积
514.04
ų
晶胞参数 a
3.8385
Å
晶胞参数 b
12.1946
Å
晶胞参数 c
12.4408
Å
α 角
118.01
°
β 角
89.38
°
γ 角
91.11
°

组成

元素组成(原子分数)
组成信息
化学式
K8NaF4
K
8.00 · 61.5%
Na
1.00 · 7.7%
F
4.00 · 30.8%

能量与稳定性

凸包上方能量
0.1055
eV/atom
形成能
-1.7115
eV/atom
校正后总能量
-38.0684
eV
原始总能量
-38.0684
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
4.1747
总磁矩
0.0000
μB

其他信息

原型 ID

AB4C8_1634_spg8

分解产物

NaF K KF

计算时间

2025-06-15 08:38:13

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: agm097549045).

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 agm097549045
data_agm097549045
_cell_length_a     3.83855
_cell_length_b     12.19455
_cell_length_c     12.44083
_cell_angle_alpha  118.00976
_cell_angle_beta   89.38029
_cell_angle_gamma  91.10916
_cell_volume       514.03880
_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 0.65864 0.86491 0.32387 1.00000
  K2 K 0.68286 0.18068 0.02680 1.00000
  K3 K 0.71361 0.56470 0.70373 1.00000
  K4 K 0.73424 0.83853 0.67884 1.00000
  K5 K 0.67433 0.14381 0.29631 1.00000
  K6 K 0.21371 0.53973 0.38891 1.00000
  K7 K 0.19683 0.52635 0.98254 1.00000
  K8 K 0.19206 0.24985 0.69968 1.00000
  Na1 Na 0.16824 0.90964 0.06325 1.00000
  F1 F 0.17627 0.12023 0.12856 1.00000
  F2 F 0.69827 0.42230 0.81208 1.00000
  F3 F 0.22430 0.66668 0.62617 1.00000
  F4 F 0.16664 0.97259 0.26926 1.00000
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