Preprint
Sep 2026
Machine-learning screening and first-principles lattice dynamics resolve the most stable structure of NaCa(BH$_4$)$_3$ from a data-driven candidate search
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 has never been prepared and no crystal structure has been reported. Predictions for it have so far been built within the perovskite family th...
Sanaa Ismail, Ricardo Amaral, A. Gadallah et al.
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