• Formula : ReB2
  • Space Group : P6_3/mmc (194)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 2.9
    b = 2.9
    c = 7.478
    α = 90.0
    β = 90.0
    γ = 120.0
  • Number of atoms per primitive cell = 6
    Total number of electrons per primitive cell = 42
  • Band gap = 0.0 eV
    Direct Gap = 0.000 eV
    Metallicity = 0.613
    Topological Z2 indices ν = (1;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    The crystal structure of rhenium diboride,
    Acta Crystallographica (1,1948-23,1967) 15, 97 (1962)

Band structure with spin-orbit coupling