• Formula : NaVPO5
  • Space Group : P2_1 (4)
    Centrosymmetric : False
    Dimensionality : 2D
  • Structure parameters
    a = 6.5296
    b = 8.4643
    c = 7.1228
    α = 90.0
    β = 115.237
    γ = 90.0
  • Number of atoms per primitive cell = 16
    Total number of electrons per primitive cell = 114
  • Band gap = 0.0 eV
    Direct Gap = 0.001 eV
    Metallicity = 0.648
    Topological Z2 indices ν = ?
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Synthesis and crystal structure of a new vanadium IV phosphate: NaVPO~5~,
    Comptes Rendus Hebdomadaires des Seances de l'Academie des Sciences, Serie 2 (1984-1993) 314, 585 (1992)

Band structure with spin-orbit coupling