• Formula : ScGa2
  • Space Group : Cmmm (65)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 13.31
    b = 4.098
    c = 4.242
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 6
    Total number of electrons per primitive cell = 74
  • Band gap = 0.0 eV
    Direct Gap = 0.017 eV
    Metallicity = 0.510
    Topological Z2 indices ν = (1;001)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    High-pressure phases in the Sc-Ga system,
    Izvestiya Akademii Nauk SSSR, Neorganicheskie Materialy 16, 1563 (1980)

Band structure with spin-orbit coupling