Navigation

HEAS Data Platform · Materials Science Database

K2NaV2O6

Alexandria ALEX

Alex-ID: agm004572073 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
K2NaV2O6
Alex-ID
agm004572073
Elements
4
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
194.89
ų
Cell a
6.2876
Å
Cell b
6.0548
Å
Cell c
6.7017
Å
α angle
112.54
°
β angle
90.00
°
γ angle
121.28
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2NaV2O6
K
2.00 · 18.2%
Na
1.00 · 9.1%
V
2.00 · 18.2%
O
6.00 · 54.5%

Energy & Stability

Energy above hull
0.3017
eV/atom
Formation energy
-2.0859
eV/atom
Corrected total energy
-74.4543
eV
Raw total energy
-66.8766
eV

Electronic Structure

Indirect band gap
1.2517
eV
Direct band gap
1.4615
eV
DOS at Fermi level
-0.0012
Total magnetisation
0.9779
μB

Additional Information

Prototype ID

AB2C2D6_0_spg12

Decomposition

K3V3O8 Na3VO4 K4V2O7 V2O3

Computed at

2022-06-24 18:51:27.302790

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: agm004572073).

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 agm004572073
data_agm004572073
_cell_length_a     6.28762
_cell_length_b     6.05482
_cell_length_c     6.70168
_cell_angle_alpha  112.53980
_cell_angle_beta   90.00000
_cell_angle_gamma  121.28026
_cell_volume       194.88532
_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 0.69929 0.39858 0.16062 1.00000
  K2 K 0.30071 0.60142 0.83938 1.00000
  Na1 Na 0.50000 0.00000 0.50000 1.00000
  V1 V 0.94682 0.89365 0.76768 1.00000
  V2 V 0.05318 0.10635 0.23232 1.00000
  O1 O 0.76495 0.52990 0.61836 1.00000
  O2 O 0.18856 0.91880 0.21299 1.00000
  O3 O 0.26976 0.08120 0.78701 1.00000
  O4 O 0.81144 0.08120 0.78701 1.00000
  O5 O 0.73024 0.91880 0.21299 1.00000
  O6 O 0.23505 0.47010 0.38164 1.00000
Get direct link