• Formula : Hf(MoO4)2
  • Space Group : C2/c (15)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 11.4138
    b = 7.9105
    c = 7.4395
    α = 90.0
    β = 122.35
    γ = 90.0
  • Number of atoms per primitive cell = 22
    Total number of electrons per primitive cell = 176
  • Band gap = 2.8462 eV
    Direct Gap = 2.846 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    New polymorph of Hf Mo2 O8 synthesized using a high-pressure and high-temperature toroid anvil setup,
    Physical Review, Serie 3. B - Condensed Matter (18,1978-) 66, 184106-1 (2002)

Band structure with spin-orbit coupling