• Formula : RbNiBr3
  • Space Group : P6_3/mmc (194)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 7.268
    b = 7.268
    c = 6.208
    α = 90.0
    β = 90.0
    γ = 120.0
  • Number of atoms per primitive cell = 10
    Total number of electrons per primitive cell = 80
  • Band gap = 0.0 eV
    Direct Gap = 0.014 eV
    Metallicity = 0.320
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    The crystal structure of Rb Ni Cl3 and Rb Ni Br3,
    Acta Chemica Scandinavica (1-27,1973-42,1988) 23, 2055 (1969)

Band structure with spin-orbit coupling