Lu–H–N Phase Diagram from First-Principles Calculations

Using a comprehensive structure search and high-throughput first-principles calculations of 1483 compounds, this study presents the phase diagram Lu-H-N. The formation energy landscape Lu-H-N was derived utilized to assess thermodynamic stability compounds. Results indicate that there are no stable ternary structures in system, but metastable structures, such as Lu20H2N17 (C2/m), Lu2H2N (P3-m1), were observed with small Ehull (< 100 meV/atom). Moreover, applying hydrostatic pressure up 10 GPa causes convex hull shift its shape stabilizes binary phases LuN9 Lu10H21. Additionally, interstitial empty sites LuH2 noted, which may explain Lu10H21 LuH3-xNy. To provide basis for comparison, X-ray diffraction patterns electronic some compounds also presented.