• Formula : MgSiO3
  • Space Group : C2/c (15)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 6.63324958071
    b = 6.0
    c = 3.46410161514
    α = 90.0
    β = 100.024987862
    γ = 90.0
  • Number of atoms per primitive cell = 20
    Total number of electrons per primitive cell = 128
  • Band gap = 8.017 eV
    Direct Gap = 8.017 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Model pyroxenes I: Ideal pyroxene topologies Pyroxene stacking sequence ABCABCABCABC. Ideal analogue of HP-C2/c pyroxene and eight-coordinaSiEd Mg2-C2/c pyroxene. Note: Atoms Mg, Si, and O are assigned to atomic positions just for convenience.,
    American Mineralogist 88, 653 (2003)

Band structure with spin-orbit coupling