• Formula : MgSiO3
  • Space Group : Cmcm (63)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 2.456
    b = 8.042
    c = 6.093
    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 = 8.0915 eV
    Direct Gap = 8.450 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Post-perovskite phase transition in MgSiO3 Sample: P = 121 GPa, T = 300 K Note: CaIrO3-type structure from ab initio calculations using observed cell parameters,
    Science 304, 855 (2004)

Band structure with spin-orbit coupling