• Formula : VCuO3
  • Space Group : R-3 (148)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 4.966
    b = 4.966
    c = 14.0845
    α = 90.0
    β = 90.0
    γ = 120.0
  • Number of atoms per primitive cell = 10
    Total number of electrons per primitive cell = 84
  • Band gap = 0.6355 eV
    Direct Gap = 0.683 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    The crystal structure of Cu V O3 (II), a high-pressure Ilmenite phase,
    Journal of Solid State Chemistry 7, 163 (1973)

Band structure with spin-orbit coupling