• Formula : MgMoO4
  • Space Group : C2/m (12)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 10.157
    b = 9.246
    c = 7.03
    α = 90.0
    β = 105.9
    γ = 90.0
  • Number of atoms per primitive cell = 24
    Total number of electrons per primitive cell = 192
  • Band gap = 3.651 eV
    Direct Gap = 3.723 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Fast electron diffraction tomography,
    Journal of Applied Crystallography 48, (2015)

Band structure with spin-orbit coupling