• Formula : Re3B
  • Space Group : Cmcm (63)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 2.89
    b = 9.313
    c = 7.258
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 8
    Total number of electrons per primitive cell = 96
  • Band gap = 0.0 eV
    Direct Gap = 0.008 eV
    Metallicity = 0.656
    Topological Z2 indices ν = (1;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    The crystal structure of Re3 B,
    Acta Chemica Scandinavica (1-27,1973-42,1988) 14, 1001 (1960)

Band structure with spin-orbit coupling