• Formula : Sc6WO12
  • Space Group : R-3 (148)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 6.13563
    b = 6.13563
    c = 6.13563
    α = 98.9226
    β = 98.9226
    γ = 98.9226
  • Number of atoms per primitive cell = 19
    Total number of electrons per primitive cell = 152
  • Band gap = 2.3576 eV
    Direct Gap = 2.422 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Charge Transport by Polyatomic Anion Diffusion in Sc2(WO4)3,
    Chemistry of Materials 20, 6335 (2008)

Band structure with spin-orbit coupling