Navigation

HEAS Data Platform · Materials Science Database

K12O5F3

Alexandria ALEX

Alex-ID: agm001250737 · Space group: Ia-3d (#230)

Alexandria Database API

Basic Information

Formula
K12O5F3
Alex-ID
agm001250737
Elements
3
Sites
80
Space group
Ia-3d (#230)
Crystal system
cubic
Volume
2,051.21
ų
Cell a
13.8636
Å
Cell b
13.8636
Å
Cell c
13.8636
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K12O5F3
F
12.00 · 15.0%
O
20.00 · 25.0%
K
48.00 · 60.0%

Energy & Stability

Energy above hull
0.1141
eV/atom
Formation energy
-1.6604
eV/atom
Corrected total energy
-301.9480
eV
Raw total energy
-287.9022
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
70.3939
Total magnetisation
4.6242
μB

Additional Information

Prototype ID

A3B5C12_37_spg230

Decomposition

K2O K5O6 KF

Computed at

2021-07-06 19:32:56.473861

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: agm001250737).

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 agm001250737
data_agm001250737
_cell_length_a     13.86364
_cell_length_b     13.86364
_cell_length_c     13.86364
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       2051.21057
_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
  F1 F 0.75000 0.37500 0.12500 1.00000
  F2 F 0.87500 0.75000 0.12500 1.00000
  F3 F 0.37500 0.75000 0.62500 1.00000
  F4 F 0.25000 0.12500 0.37500 1.00000
  F5 F 0.87500 0.12500 0.25000 1.00000
  F6 F 0.37500 0.62500 0.25000 1.00000
  F7 F 0.62500 0.37500 0.75000 1.00000
  F8 F 0.12500 0.87500 0.75000 1.00000
  F9 F 0.75000 0.87500 0.62500 1.00000
  F10 F 0.62500 0.25000 0.37500 1.00000
  F11 F 0.12500 0.25000 0.87500 1.00000
  F12 F 0.25000 0.62500 0.87500 1.00000
  O1 O 0.12500 0.37500 0.25000 1.00000
  O2 O 0.00000 0.50000 0.00000 1.00000
  O3 O 0.00000 0.00000 0.00000 1.00000
  O4 O 0.37500 0.25000 0.12500 1.00000
  O5 O 0.50000 0.00000 0.50000 1.00000
  O6 O 0.50000 0.50000 0.00000 1.00000
  O7 O 0.12500 0.75000 0.37500 1.00000
  O8 O 0.75000 0.12500 0.87500 1.00000
  O9 O 0.75000 0.62500 0.37500 1.00000
  O10 O 0.37500 0.12500 0.75000 1.00000
  O11 O 0.62500 0.87500 0.25000 1.00000
  O12 O 0.50000 0.50000 0.50000 1.00000
  O13 O 0.50000 0.00000 0.00000 1.00000
  O14 O 0.00000 0.00000 0.50000 1.00000
  O15 O 0.25000 0.37500 0.62500 1.00000
  O16 O 0.25000 0.87500 0.12500 1.00000
  O17 O 0.00000 0.50000 0.50000 1.00000
  O18 O 0.87500 0.25000 0.62500 1.00000
  O19 O 0.62500 0.75000 0.87500 1.00000
  O20 O 0.87500 0.62500 0.75000 1.00000
  K1 K 0.71176 0.12379 0.03442 1.00000
  K2 K 0.32266 0.53442 0.41063 1.00000
  K3 K 0.96558 0.37621 0.28824 1.00000
  K4 K 0.53442 0.21176 0.12379 1.00000
  K5 K 0.58797 0.71176 0.67734 1.00000
  K6 K 0.96558 0.58937 0.17734 1.00000
  K7 K 0.32266 0.78824 0.41203 1.00000
  K8 K 0.08937 0.91203 0.12379 1.00000
  K9 K 0.58937 0.96558 0.67734 1.00000
  K10 K 0.71176 0.58797 0.17734 1.00000
  K11 K 0.78824 0.46558 0.37621 1.00000
  K12 K 0.82266 0.91063 0.03442 1.00000
  K13 K 0.12379 0.71176 0.53442 1.00000
  K14 K 0.37621 0.41063 0.08797 1.00000
  K15 K 0.08797 0.91063 0.37621 1.00000
  K16 K 0.41203 0.12379 0.58937 1.00000
  K17 K 0.08797 0.17734 0.21176 1.00000
  K18 K 0.46558 0.67734 0.08937 1.00000
  K19 K 0.82266 0.91203 0.28824 1.00000
  K20 K 0.12379 0.41203 0.08937 1.00000
  K21 K 0.37621 0.96558 0.78824 1.00000
  K22 K 0.58937 0.62379 0.41203 1.00000
  K23 K 0.91063 0.82266 0.53442 1.00000
  K24 K 0.78824 0.32266 0.91203 1.00000
  K25 K 0.41063 0.37621 0.58797 1.00000
  K26 K 0.08937 0.17734 0.46558 1.00000
  K27 K 0.21176 0.67734 0.08797 1.00000
  K28 K 0.17734 0.08797 0.71176 1.00000
  K29 K 0.62379 0.03442 0.21176 1.00000
  K30 K 0.87621 0.58797 0.91063 1.00000
  K31 K 0.53442 0.32266 0.91063 1.00000
  K32 K 0.58797 0.87621 0.41063 1.00000
  K33 K 0.91203 0.82266 0.78824 1.00000
  K34 K 0.91203 0.08937 0.62379 1.00000
  K35 K 0.87621 0.28824 0.46558 1.00000
  K36 K 0.17734 0.08937 0.96558 1.00000
  K37 K 0.62379 0.58937 0.91203 1.00000
  K38 K 0.41063 0.03442 0.32266 1.00000
  K39 K 0.28824 0.41203 0.82266 1.00000
  K40 K 0.21176 0.53442 0.62379 1.00000
  K41 K 0.91063 0.08797 0.87621 1.00000
  K42 K 0.67734 0.21176 0.58797 1.00000
  K43 K 0.46558 0.78824 0.87621 1.00000
  K44 K 0.03442 0.41063 0.82266 1.00000
  K45 K 0.41203 0.28824 0.32266 1.00000
  K46 K 0.03442 0.62379 0.71176 1.00000
  K47 K 0.67734 0.46558 0.58937 1.00000
  K48 K 0.28824 0.87621 0.96558 1.00000
Get direct link