• Formula : CaGeO3
  • Space Group : Pnma (62)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 5.2607
    b = 5.2688
    c = 7.4452
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 20
    Total number of electrons per primitive cell = 128
  • Band gap = 2.1712 eV
    Direct Gap = 2.229 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    The crystal structure of CaGeO3 perovskite and the crystal chemistry of the GdFeO3-type perovskites,
    American Mineralogist 68, 1189 (1983)

Band structure with spin-orbit coupling