• Formula : Fe2O3
  • Space Group : R-3c (167)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 5.0249
    b = 5.0249
    c = 13.7163
    α = 90.0
    β = 90.0
    γ = 120.0
  • Number of atoms per primitive cell = 10
    Total number of electrons per primitive cell = 68
  • Band gap = 0.0 eV
    Direct Gap = 0.011 eV
    Metallicity = 0.606
    Topological Z2 indices ν = (1;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Crystal structure and isothermal compression of Fe2O3, Cr2O3, and V2O3 to 50 kbars Note: P = 15.4 kbar,
    Journal of Applied Physics 51, 5362 (1980)

Band structure with spin-orbit coupling