• Formula : YVO4
  • Space Group : I4_1/amd (141)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 7.1183
    b = 7.1183
    c = 6.2893
    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 = 2.9575 eV
    Direct Gap = 2.958 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Crystal structure refinements of zircon-type MVO4 (M = Sc, Y, Ce, Pr, Nd, Tb, Ho, Er, Tm, Yb, Lu) Locality: synthetic,
    Journal of Solid State Chemistry 109, 197 (1994)

Band structure with spin-orbit coupling