• Formula : Ba(MoSe)3
  • Space Group : P6_3/m (176)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 9.06
    b = 9.06
    c = 4.29
    α = 90.0
    β = 90.0
    γ = 120.0
  • Number of atoms per primitive cell = 14
    Total number of electrons per primitive cell = 140
  • Band gap = 0.0 eV
    Direct Gap = 0.001 eV
    Metallicity = 0.675
    Topological Z2 indices ν = (0;000)
  • scf.in - scf.out - bands.in - bands.out
  • Reference: ICSD Collection Code: 603615

Band structure with spin-orbit coupling