• Formula : NbBr5
  • Space Group : P-1 (2)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 6.4609
    b = 7.0308
    c = 9.584
    α = 108.84
    β = 90.89
    γ = 116.16
  • Number of atoms per primitive cell = 12
    Total number of electrons per primitive cell = 96
  • Band gap = 0.1832 eV
    Direct Gap = 0.196 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Crystal structure of niobium pentabromide, NbBr~5~, a triclinic phase,
    Zeitschrift f\"ur Kristallographie - New Crystal Structures 222, 161 (2007)

Band structure with spin-orbit coupling