• Formula : FeAgO2
  • Space Group : P6_3/mmc (194)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 3.039
    b = 3.039
    c = 12.395
    α = 90.0
    β = 90.0
    γ = 120.0
  • Number of atoms per primitive cell = 8
    Total number of electrons per primitive cell = 62
  • Band gap = 0.0 eV
    Direct Gap = 0.003 eV
    Metallicity = 0.665
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    The crystal structure of a new hexagonal phase of Ag Fe O2,
    Acta Crystallographica B (24,1968-38,1982) 28, 1774 (1972)

Band structure with spin-orbit coupling