• Formula : IrBr3
  • Space Group : C2/m (12)
    Centrosymmetric : True
    Dimensionality : 2D
  • Structure parameters
    a = 6.3
    b = 10.98
    c = 6.34
    α = 90.0
    β = 108.7
    γ = 90.0
  • Number of atoms per primitive cell = 8
    Total number of electrons per primitive cell = 76
  • Band gap = 1.389 eV
    Direct Gap = 1.433 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Die Struktur des Ir Br3 und ueber die Ursachen der Fehlordnungserscheinungen bei den in Schichtenstrukturen kristallisierenden Edelmetalltrihalogeniden,
    Journal of the Less-Common Metals 15, 347 (1968)

Band structure with spin-orbit coupling