• Formula : MgSiO3
  • Space Group : Pnma (62)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 4.7781
    b = 4.9305
    c = 6.899
    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 = 5.9742 eV
    Direct Gap = 6.080 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Reinvestigation of the MgSiO3 perovskite structure at high pressure Locality: synthetic Sample: P = .0001 GPa,
    American Mineralogist 91, 533 (2006)

Band structure with spin-orbit coupling