• Formula : VO2
  • Space Group : Pnma (62)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 4.89
    b = 9.39
    c = 2.93
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 12
    Total number of electrons per primitive cell = 100
  • Band gap = 0.0 eV
    Direct Gap = 0.000 eV
    Metallicity = 0.650
    Topological Z2 indices ν = (1;011)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    A crystal chemical study of montroseite and paramontroseite.,
    American Mineralogist 40, 861 (1955)

Band structure with spin-orbit coupling