• Formula : CaVO3
  • Space Group : Pnma (62)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 5.3196
    b = 7.5488
    c = 5.3439
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 20
    Total number of electrons per primitive cell = 164
  • Band gap = 0.0 eV
    Direct Gap = 0.001 eV
    Metallicity = 0.649
    Topological Z2 indices ν = (0;110)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    New Antiferromagnetic Perovskite CaCo3V4O12 Prepared at High-Pressure and High-Temperature Conditions,
    Inorganic Chemistry 52, 11703 (2013)

Band structure with spin-orbit coupling