• Formula : SrSeO3
  • Space Group : P2_1/m (11)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 6.5702
    b = 5.4749
    c = 4.455
    α = 90.0
    β = 107.419
    γ = 90.0
  • Number of atoms per primitive cell = 10
    Total number of electrons per primitive cell = 68
  • Band gap = 3.848 eV
    Direct Gap = 3.849 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    SrSeO~3~ from a combined X-ray and neutron powder diffraction study,
    Acta Crystallographica Section E 63, i149 (2007)

Band structure with spin-orbit coupling