• Formula : TiFeH2
  • Space Group : P2/m (10)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 4.733
    b = 2.843
    c = 4.688
    α = 90.0
    β = 97.6
    γ = 90.0
  • Number of atoms per primitive cell = 8
    Total number of electrons per primitive cell = 44
  • Band gap = 0.0 eV
    Direct Gap = 0.017 eV
    Metallicity = 0.760
    Topological Z2 indices ν = (1;100)
  • scf.in - scf.out - bands.in - bands.out
  • Reference: ICSD Collection Code: 601978

Band structure with spin-orbit coupling