• Formula : BaMoO4
  • Space Group : I4_1/a (88)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 5.584828
    b = 5.584828
    c = 12.82922
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 12
    Total number of electrons per primitive cell = 96
  • Band gap = 4.5904 eV
    Direct Gap = 4.590 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Rietveld refinement, morphology and optical properties of (Ba~1{-~<i>x</i>}Sr<i>~x~</i>)MoO~4~ crystals,
    Journal of Applied Crystallography 46, 1434 (2013)

Band structure with spin-orbit coupling