• Formula : NbFeB
  • Space Group : P-62m (189)
    Centrosymmetric : False
    Dimensionality : 3D
  • Structure parameters
    a = 6.015
    b = 6.015
    c = 3.222
    α = 90.0
    β = 90.0
    γ = 120.0
  • Number of atoms per primitive cell = 9
    Total number of electrons per primitive cell = 72
  • Band gap = 0.0 eV
    Direct Gap = 0.000 eV
    Metallicity = 0.809
    Topological Z2 indices ν = ?
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    The crystal structure of Nb Fe B and Ta Fe B compounds,
    Dopovidi Akademii Nauk Ukrains'koi RSR, Seriya A: Fiziko-Tekhnichni ta Matematichni Nauki 1967, 939 (1967)

Band structure with spin-orbit coupling