• Formula : SrMoO4
  • Space Group : I4_1/a (88)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 5.4113
    b = 5.4113
    c = 12.056
    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 = 3.7616 eV
    Direct Gap = 3.762 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Sr2MgMoO6-\d:  Structure, Phase Stability, and Cation Site Order Control of Reduction,
    Chemistry of Materials 19, 1035 (2007)

Band structure with spin-orbit coupling