• Formula : KNaV2O6
  • Space Group : C2/c (15)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 10.581
    b = 10.089
    c = 5.8151
    α = 90.0
    β = 103.894
    γ = 90.0
  • Number of atoms per primitive cell = 20
    Total number of electrons per primitive cell = 160
  • Band gap = 3.29 eV
    Direct Gap = 3.290 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    A potassium sodium double salt of metavanadate, KNa(VO~3~)~2~,
    Acta Crystallographica Section C 55, 1048 (1999)

Band structure with spin-orbit coupling