• Formula : ScVO4
  • Space Group : I4_1/amd (141)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 6.7885
    b = 6.7885
    c = 6.1392
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 12
    Total number of electrons per primitive cell = 96
  • Band gap = 2.6191 eV
    Direct Gap = 2.619 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    ScVO4: Explorations of Novel Crystalline Inorganic Optical Materials in Rare-Earth Orthovanadate Systems,
    Crystal Growth & Design 10, 4389 (2010)

Band structure with spin-orbit coupling