• Formula : Zr(MoO4)2
  • Space Group : C2/m (12)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 9.7834
    b = 5.99225
    c = 5.26578
    α = 90.0
    β = 93.116
    γ = 90.0
  • Number of atoms per primitive cell = 11
    Total number of electrons per primitive cell = 80
  • Band gap = 2.6175 eV
    Direct Gap = 2.799 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    High-pressure structures of \a- and \d-ZrMo~2~O~8~,
    Acta Crystallographica Section B 57, 20 (2001)

Band structure with spin-orbit coupling