Zi-Kui Liu

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...