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KNF4

Alexandria ALEX

Alex-ID: agm005754050 · 空间群: C2/c (#15)

基础信息

化学式
KNF4
Alex-ID
agm005754050
元素数
3
位点数
12
空间群
C2/c (#15)
晶系
monoclinic
体积
186.03
ų
晶胞参数 a
4.7580
Å
晶胞参数 b
5.5231
Å
晶胞参数 c
8.0743
Å
α 角
102.36
°
β 角
90.00
°
γ 角
115.51
°

组成

元素组成(原子分数)
组成信息
化学式
KNF4
K
2.00 · 16.7%
N
2.00 · 16.7%
F
8.00 · 66.7%

能量与稳定性

凸包上方能量
0.4850
eV/atom
形成能
-1.1077
eV/atom
校正后总能量
-42.7666
eV
原始总能量
-42.7666
eV

电子结构

间接带隙
0.4662
eV
直接带隙
0.4699
eV
费米能级态密度
0.0007
总磁矩
4.0007
μB

其他信息

原型 ID

ABC4_154_spg15

分解产物

NF3 KF

计算时间

2023-07-30 20:51:43.042987

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: agm005754050).

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 agm005754050
data_agm005754050
_cell_length_a     4.75805
_cell_length_b     5.52305
_cell_length_c     8.07427
_cell_angle_alpha  102.35876
_cell_angle_beta   89.99998
_cell_angle_gamma  115.51481
_cell_volume       186.02661
_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 0.23008 1.00000 0.25000 1.00000
  K2 K 0.76992 0.00000 0.75000 1.00000
  N1 N 0.50000 0.50000 0.00000 1.00000
  N2 N 0.00000 0.50000 0.50000 1.00000
  F1 F 0.23219 0.46871 0.13035 1.00000
  F2 F 0.76349 0.53129 0.36965 1.00000
  F3 F 0.76781 0.53129 0.86965 1.00000
  F4 F 0.23651 0.46871 0.63035 1.00000
  F5 F 0.19004 0.83940 0.56369 1.00000
  F6 F 0.35064 0.16060 0.93631 1.00000
  F7 F 0.80996 0.16060 0.43631 1.00000
  F8 F 0.64936 0.83940 0.06369 1.00000
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