• Formula : ScHg3
  • Space Group : P6_3/mmc (194)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 6.369
    b = 6.369
    c = 4.762
    α = 90.0
    β = 90.0
    γ = 120.0
  • Number of atoms per primitive cell = 8
    Total number of electrons per primitive cell = 94
  • Band gap = 0.0 eV
    Direct Gap = 0.000 eV
    Metallicity = 0.741
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Die Kristallstrukturen von Sc Hg, Sc Hg3, Y Cd, Y Hg und Y Hg3,
    Monatshefte fuer Chemie (-108,1977) 94, 851 (1963)

Band structure with spin-orbit coupling