• Formula : SrTiO3
  • Space Group : Pm-3m (221)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 3.90528
    b = 3.90528
    c = 3.90528
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 5
    Total number of electrons per primitive cell = 40
  • Band gap = 1.9101 eV
    Direct Gap = 2.241 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Crystal chemistry of perovskite-type compounds in the tausonite-loparite series, (Sr1-2xNaxLax)TiO3 Sample: x = 0.00,
    Physics and Chemistry of Minerals 27, 583 (2000)

Band structure with spin-orbit coupling