• Formula : ZnMoO4
  • Space Group : P2/c (13)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 4.698
    b = 5.738
    c = 4.896
    α = 90.0
    β = 90.311
    γ = 90.0
  • Number of atoms per primitive cell = 12
    Total number of electrons per primitive cell = 100
  • Band gap = 2.2669 eV
    Direct Gap = 2.267 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Redetermination of the crystal structure of \b-zinc molybdate from single-crystal X-ray diffraction data,
    Acta Crystallographica Section E 71, i6 (2015)

Band structure with spin-orbit coupling