• Formula : Ca2TiSiO6
  • Space Group : Fm-3m (225)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 7.41
    b = 7.41
    c = 7.41
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 10
    Total number of electrons per primitive cell = 72
  • Band gap = 3.211 eV
    Direct Gap = 3.211 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Structural variations in Ca(TixSi1-x)O3 perovskites (1>x>0.65) and the ordered phase Ca2TiSiO6,
    Physics and Chemistry of Minerals 24, 528 (1997)

Band structure with spin-orbit coupling