• Formula : Zr3(Al2C3)2
  • Space Group : R3m (160)
    Centrosymmetric : False
    Dimensionality : 3D
  • Structure parameters
    a = 3.31807
    b = 3.31807
    c = 48.9771
    α = 90.0
    β = 90.0
    γ = 120.0
  • Number of atoms per primitive cell = 13
    Total number of electrons per primitive cell = 48
  • Band gap = 0.0 eV
    Direct Gap = 0.010 eV
    Metallicity = 0.526
    Topological Z2 indices ν = ?
  • scf.in - scf.out - bands.in - bands.out
  • Reference: ICSD Collection Code: 173677

Band structure with spin-orbit coupling