Machine-learning screening and first-principles lattice dynamics resolve the most stable structure of NaCa(BH${}_4$)${}_3$ from a data-driven candidate search

Sanaa Ismail, Ricardo Amaral, Attia A. Gadallah +2

Equimolar NaCa(BH${}_4$)${}_3$ offers a theoretical hydrogen capacity of 11.24 wt.% and a decomposition enthalpy expected to fall between those of NaBH${}_4$ and Ca(BH${}_4$)${}_2$, but it h…