• Formula : HfSO
  • Space Group : P2_13 (198)
    Centrosymmetric : False
    Dimensionality : 3D
  • Structure parameters
    a = 5.6824
    b = 5.6824
    c = 5.6824
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 12
    Total number of electrons per primitive cell = 96
  • Band gap = 2.7591 eV
    Direct Gap = 3.483 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • scf.in - scf.out - bands.in - bands.out
  • Reference: ICSD Collection Code: 23327

Band structure with spin-orbit coupling