• Formula : CaSnO3
  • Space Group : Pnma (62)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 5.5142
    b = 5.6634
    c = 7.88162
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 20
    Total number of electrons per primitive cell = 168
  • Band gap = 2.7125 eV
    Direct Gap = 2.829 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Tilting and distortion of CaSnO3 perovskite to 7 GPa determined from single-crystal X-ray diffraction Note: P = 0.0 GPa,
    Physics and Chemistry of Minerals 31, 299 (2004)

Band structure with spin-orbit coupling