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K4O2F

Alexandria ALEX

Alex-ID: agm096151069 · 空间群: P2/m (#10)

基础信息

化学式
K4O2F
Alex-ID
agm096151069
元素数
3
位点数
7
空间群
P2/m (#10)
晶系
monoclinic
体积
176.38
ų
晶胞参数 a
6.5595
Å
晶胞参数 b
3.8977
Å
晶胞参数 c
6.9081
Å
α 角
90.00
°
β 角
92.99
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
K4O2F
K
4.00 · 57.1%
O
2.00 · 28.6%
F
1.00 · 14.3%

能量与稳定性

凸包上方能量
0.1227
eV/atom
形成能
-1.6468
eV/atom
校正后总能量
-27.2734
eV
原始总能量
-25.8688
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0217
eV
费米能级态密度
7.2815
总磁矩
1.0050
μB

其他信息

原型 ID

AB2C4_179_spg10

分解产物

K2O K5O6 KF

计算时间

2025-04-11 10:15:54

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: agm096151069).

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 agm096151069
data_agm096151069
_cell_length_a     6.55945
_cell_length_b     3.89771
_cell_length_c     6.90808
_cell_angle_alpha  90.00000
_cell_angle_beta   92.99388
_cell_angle_gamma  90.00000
_cell_volume       176.37682
_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 0.73580 0.50000 0.65238 1.00000
  K2 K 0.69429 0.00000 0.19605 1.00000
  K3 K 0.30571 0.00000 0.80395 1.00000
  K4 K 0.26420 0.50000 0.34762 1.00000
  O1 O 0.50000 0.00000 0.50000 1.00000
  O2 O 0.50000 0.50000 0.00000 1.00000
  F1 F 0.00000 0.00000 0.50000 1.00000
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