• Formula : Ca3V2O8
  • Space Group : C2/m (12)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 9.6715
    b = 5.43276
    c = 7.0713
    α = 90.0
    β = 116.949
    γ = 90.0
  • Number of atoms per primitive cell = 13
    Total number of electrons per primitive cell = 104
  • Band gap = 3.4615 eV
    Direct Gap = 3.672 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Crystal structure of Ca3(VO4)2 synthesized at 11 GPa and 1373 K,
    Solid State Sciences 4, 523 (2002)

Band structure with spin-orbit coupling