• Formula : Hf3Tl2(CuSe4)2
  • Space Group : C2/m (12)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 14.328
    b = 3.787
    c = 14.25
    α = 90.0
    β = 113.59
    γ = 90.0
  • Number of atoms per primitive cell = 15
    Total number of electrons per primitive cell = 132
  • Band gap = 0.5285 eV
    Direct Gap = 0.641 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • scf.in - scf.out - bands.in - bands.out
  • Reference: ICSD Collection Code: 81554

Band structure with spin-orbit coupling