• Formula : SrCaSi
  • Space Group : Pnma (62)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 8.108
    b = 4.944
    c = 9.17
    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 = 0.4161 eV
    Direct Gap = 0.434 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Synthesis, structure, and properties of four ternary compounds Ca Sr Tt, Tt = Si, Ge, Sn, Pb,
    Journal of Solid State Chemistry 179, 830 (2006)

Band structure with spin-orbit coupling