• Formula : Ti4AlN3
  • Space Group : P6_3/mmc (194)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 2.991
    b = 2.991
    c = 23.396
    α = 90.0
    β = 90.0
    γ = 120.0
  • Number of atoms per primitive cell = 16
    Total number of electrons per primitive cell = 132
  • Band gap = 0.0 eV
    Direct Gap = 0.001 eV
    Metallicity = 0.087
    Topological Z2 indices ν = (1;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Structure of Ti4 Al N3 - a layered Mn+1 A Xn nitride,
    Materials Research Bulletin 35, 1785 (2000)

Band structure with spin-orbit coupling