• Formula : InFeO3
  • Space Group : P6_3/mmc (194)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 3.327
    b = 3.327
    c = 12.175
    α = 90.0
    β = 90.0
    γ = 120.0
  • Number of atoms per primitive cell = 10
    Total number of electrons per primitive cell = 78
  • Band gap = 0.0 eV
    Direct Gap = 0.000 eV
    Metallicity = 0.825
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Structure of indium iron oxide,
    Acta Crystallographica Section C 50, 5 (1994)

Band structure with spin-orbit coupling