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K4O2F

Alexandria ALEX

Alex-ID: agm096151069 · Space group: P2/m (#10)

Basic Information

Formula
K4O2F
Alex-ID
agm096151069
Elements
3
Sites
7
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
176.38
ų
Cell a
6.5595
Å
Cell b
3.8977
Å
Cell c
6.9081
Å
α angle
90.00
°
β angle
92.99
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K4O2F
K
4.00 · 57.1%
O
2.00 · 28.6%
F
1.00 · 14.3%

Energy & Stability

Energy above hull
0.1227
eV/atom
Formation energy
-1.6468
eV/atom
Corrected total energy
-27.2734
eV
Raw total energy
-25.8688
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0217
eV
DOS at Fermi level
7.2815
Total magnetisation
1.0050
μB

Additional Information

Prototype ID

AB2C4_179_spg10

Decomposition

K2O K5O6 KF

Computed at

2025-04-11 10:15:54

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm096151069).

Reference

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}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# 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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