• Formula : FeSiO3
  • Space Group : C2/c (15)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 9.552
    b = 8.844
    c = 5.106
    α = 90.0
    β = 103.8
    γ = 90.0
  • Number of atoms per primitive cell = 20
    Total number of electrons per primitive cell = 120
  • Band gap = 0.038 eV
    Direct Gap = 0.054 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 ferrosilite at 1.87 GPa after Hugh-Jones et al. (1995) with O3-O3-O3 angle = 138.3 and model oxygen radius = 1.366,
    American Mineralogist 89, 614 (2004)

Band structure with spin-orbit coupling