• Formula : HfGeO4
  • Space Group : I4_1/a (88)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 4.862
    b = 4.862
    c = 10.497
    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 = 4.3629 eV
    Direct Gap = 4.433 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Crystal structures of Hf Ge O4 and Th Ge O4 germanates,
    Journal of the Less-Common Metals 124, 105 (1986)

Band structure with spin-orbit coupling