• Formula : AlAuO2
  • Space Group : P6_3/mmc (194)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 2.8869
    b = 2.8869
    c = 12.3626
    α = 90.0
    β = 90.0
    γ = 120.0
  • Number of atoms per primitive cell = 8
    Total number of electrons per primitive cell = 52
  • Band gap = 0.5094 eV
    Direct Gap = 1.563 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    First-principles electronic structure of the delafossites A B O2 (A= Cu, Ag, Au; B = Al, Ga, Sc, In, y): evolution of d(10)-d(10) interactions,
    Solid State Sciences 4, 1045 (2002)

Band structure with spin-orbit coupling