• Formula : K2MoO4
  • Space Group : C2/m (12)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 12.348
    b = 6.081
    c = 7.538
    α = 90.0
    β = 115.74
    γ = 90.0
  • Number of atoms per primitive cell = 14
    Total number of electrons per primitive cell = 112
  • Band gap = 4.4572 eV
    Direct Gap = 4.576 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Crystal structure of potassium molybdate, K2 Mo O4,
    Journal of the Chemical Society A: Inorganic, Physical, Theoretical (1966-1971) 1969, 849 (1969)

Band structure with spin-orbit coupling