• Formula : AlCuO2
  • Space Group : P6_3/mmc (194)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 2.819
    b = 2.819
    c = 11.2727
    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 = 1.9892 eV
    Direct Gap = 2.478 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