• Formula : Y3AlC3
  • Space Group : Pmma (51)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 7.0256
    b = 3.5647
    c = 9.9585
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 14
    Total number of electrons per primitive cell = 96
  • Band gap = 0.0 eV
    Direct Gap = 0.007 eV
    Metallicity = 0.468
    Topological Z2 indices ν = (0;101)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Crystal Structure and Electronic Properties of Y3AlC3.,
    Inorganic chemistry 54, 710 (2015)

Band structure with spin-orbit coupling