• Formula : MgSiO3
  • Space Group : C2/c (15)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 7.394
    b = 6.0
    c = 3.464
    α = 90.0
    β = 117.9
    γ = 90.0
  • Number of atoms per primitive cell = 20
    Total number of electrons per primitive cell = 128
  • Band gap = 8.3287 eV
    Direct Gap = 8.473 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Model pyroxenes II: Structural variation as a function of tetrahedral rotation model with O3-O3-O3 angle = 240 and model oxygen radius = 1 Note: Atoms Mg, Si, and O are assigned to atomic positions for convenience,
    American Mineralogist 89, 614 (2004)

Band structure with spin-orbit coupling