fig11

Figure 11. Database and data mining of HCP Ti₉₅X₁ from HT first-principles calculations^[75]. (a, b) Periodic tables illustrating several dominant properties, including c/a ratio, electron work function (Φ), Fermi energy (E_F), lattice distortion energy (ΔE_LD) and bonding charge density isosurface (Δρ = 0.025 e^- Å^-3). (c-h) Different variation tendencies of c/a ratio change (Δc/a), volume change (ΔV), ΔΦ, bulk modulus (B) and its first derivative (B'), and ΔE_ld referred to various reference states.