• Formula : NaVO3
  • Space Group : Pnma (62)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 14.147
    b = 3.6496
    c = 5.364
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 20
    Total number of electrons per primitive cell = 160
  • Band gap = 2.8739 eV
    Direct Gap = 2.938 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Das entwaesserungsverhalten des natriummetavanadatdihydrats und die kristallstruktur des beta-natriummetavanadats Note: anisoB's corrected from ICSD,
    Acta Crystallographica, Section B 40, 102 (1984)

Band structure with spin-orbit coupling