• Formula : YH3
  • Space Group : P-3c1 (165)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 6.3587
    b = 6.3587
    c = 6.6068
    α = 90.0
    β = 90.0
    γ = 120.0
  • Number of atoms per primitive cell = 24
    Total number of electrons per primitive cell = 84
  • Band gap = 0.0 eV
    Direct Gap = 0.037 eV
    Metallicity = 0.008
    Topological Z2 indices ν = (1;000)
  • scf.in - scf.out - bands.in - bands.out
  • Reference: ICSD Collection Code: 154809

Band structure with spin-orbit coupling