• Formula : Hf
  • Space Group : P6_3/mmc (194)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 3.19845
    b = 3.19845
    c = 5.06198
    α = 90.0
    β = 90.0
    γ = 120.0
  • Number of atoms per primitive cell = 2
    Total number of electrons per primitive cell = 24
  • Band gap = 0.0 eV
    Direct Gap = 0.007 eV
    Metallicity = 0.362
    Topological Z2 indices ν = (1;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Error Estimates for Solid-State Density-Functional Theory Predictions: An Overview by Means of the Ground-State Elemental Crystals,
    Critical Reviews in Solid State and Materials Sciences 39, 1 (2014)

Band structure with spin-orbit coupling