• Formula : MgGeO3
  • Space Group : Cmcm (63)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 2.5718
    b = 8.3274
    c = 6.3536
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 10
    Total number of electrons per primitive cell = 64
  • Band gap = 5.8122 eV
    Direct Gap = 5.858 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Rietveld structure refinement of MgGeO3 post-perovskite phase to 1 Mbar Locality: Synthetic Sample: A036, P = 105.4 GPa, T = 300 K,
    American Mineralogist 93, 965 (2008)

Band structure with spin-orbit coupling