Navigating the Ti-C-O and Al-C-O ternary systems through theory-driven discovery

Computational searches for new materials are naturally turning from binary systems, to ternary and other multicomponent beyond. Here, we select the industrially-relevant metals titanium aluminium report results of an extensive structure prediction study on titanium-carbon-oxygen (Ti-C-O) aluminium-carbon-oxygen (Al-C-O) systems. We map out first time full phase stability Ti-C-O Al-C-O compounds using first-principles calculations, through simple, efficient highly parallel random searching in conjunction with techniques based complex network theory. These stabilities emerge our `data agnostic' approach, which stable without recourse structural databases or prior knowledge. A surprising find is predicted ambient pressure octet-rule-fulfiling carbonate: Ti(CO3)$_2$ Al$_2$(CO3)$_3$, neither has knowledge been synthesised before. could potentially act as carbon sequestering compounds. Our discover several additional metastable supported by