• Formula : HfSiO4
  • Space Group : I4_1/amd (141)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 6.5725
    b = 6.5725
    c = 5.9632
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 12
    Total number of electrons per primitive cell = 80
  • Band gap = 5.4533 eV
    Direct Gap = 5.848 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Crystal structure of synthetic hafnon, HfSiO4, comparison with zircon and the actinide orthosilicates,
    American Mineralogist 67, 804 (1982)

Band structure with spin-orbit coupling