• Formula : YFeO3
  • Space Group : Pnma (62)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 5.5877
    b = 7.5951
    c = 5.2743
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 20
    Total number of electrons per primitive cell = 148
  • Band gap = 0.0 eV
    Direct Gap = 0.001 eV
    Metallicity = 0.419
    Topological Z2 indices ν = (0;110)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    A synchrotron X-ray study of the electron density in YFeO~3~,
    Acta Crystallographica Section B 51, 921 (1995)

Band structure with spin-orbit coupling