• Formula : ZrSi2
  • Space Group : Cmcm (63)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 3.72
    b = 14.76
    c = 3.67
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 6
    Total number of electrons per primitive cell = 24
  • Band gap = 0.0 eV
    Direct Gap = 0.014 eV
    Metallicity = 0.331
    Topological Z2 indices ν = (1;110)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Die Kristallstrukturen von Zr Si und Zr Si2,
    Monatshefte fuer Chemie (-108,1977) 85, 1140 (1954)

Band structure with spin-orbit coupling