Navigation

HEAS Data Platform · Materials Science Database

KNb(OF)2

Alexandria ALEX

Alex-ID: agm073136502 · Space group: Pm (#6)

Basic Information

Formula
KNb(OF)2
Alex-ID
agm073136502
Elements
4
Sites
18
Space group
Pm (#6)
Crystal system
monoclinic
Volume
417.53
ų
Cell a
3.7197
Å
Cell b
6.3247
Å
Cell c
17.7479
Å
α angle
90.42
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KNb(OF)2
K
3.00 · 16.7%
Nb
3.00 · 16.7%
O
6.00 · 33.3%
F
6.00 · 33.3%

Energy & Stability

Energy above hull
0.0290
eV/atom
Formation energy
-3.1604
eV/atom
Corrected total energy
-128.6758
eV
Raw total energy
-124.4621
eV

Electronic Structure

Indirect band gap
3.6993
eV
Direct band gap
3.7138
eV
DOS at Fermi level
0.0000
Total magnetisation
0.2404
μB

Additional Information

Prototype ID

ABC2D2_1026_spg6

Decomposition

K2Nb2(OF2)3 K4Nb6O17 K3NbOF6

Computed at

2025-01-26 16:14:10

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: agm073136502).

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 agm073136502
data_agm073136502
_cell_length_a     3.71973
_cell_length_b     6.32469
_cell_length_c     17.74791
_cell_angle_alpha  90.42291
_cell_angle_beta   90.00092
_cell_angle_gamma  90.00398
_cell_volume       417.52789
_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 0.11104 0.52452 0.60236 1.00000
  K2 K 0.11110 0.18273 0.26809 1.00000
  K3 K 0.11109 0.83583 0.93405 1.00000
  Nb1 Nb 0.61106 0.02912 0.47827 1.00000
  Nb2 Nb 0.61111 0.68797 0.14379 1.00000
  Nb3 Nb 0.61103 0.34403 0.80907 1.00000
  O1 O 0.11110 0.94838 0.45703 1.00000
  O2 O 0.61109 0.91302 0.20392 1.00000
  O3 O 0.61102 0.56168 0.87258 1.00000
  O4 O 0.61103 0.25626 0.53739 1.00000
  O5 O 0.11116 0.60809 0.12213 1.00000
  O6 O 0.11107 0.26721 0.78610 1.00000
  F1 F 0.61112 0.79801 0.55532 1.00000
  F2 F 0.61125 0.45426 0.21979 1.00000
  F3 F 0.61115 0.10176 0.88160 1.00000
  F4 F 0.61124 0.82654 0.04227 1.00000
  F5 F 0.61121 0.16434 0.37619 1.00000
  F6 F 0.61114 0.49625 0.71006 1.00000
Get direct link