• Formula : NaV2O5
  • Space Group : Pmmn (59)
    Centrosymmetric : True
    Dimensionality : 2D
  • Structure parameters
    a = 11.303
    b = 3.61095
    c = 4.7525
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 16
    Total number of electrons per primitive cell = 130
  • Band gap = 0.0 eV
    Direct Gap = 0.000 eV
    Metallicity = 0.992
    Topological Z2 indices ν = (1;010)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Structure determination, valence and superexchange in the dimerized low temperature phase of alpha'-(Na V2 O5),
    The European Physical Journal B 21, 535 (2001)

Band structure with spin-orbit coupling