Energy landscapes provide a conceptual framework for structure prediction, and a detailed
understanding of their topological features is necessary to develop efficient methods for their …

Ternary compounds with an immiscible pair of elements are relatively unexplored but
promising for novel quantum materials discovery. Exploring what third element and its ratio …

Cathodes are critical components of rechargeable batteries. Conventionally, the search for
cathode materials relies on experimental trial-and-error and a traversing of existing …

A molecular crystal structure prediction (CSP) workflow, based on the random structure
generator, Genarris, and the genetic algorithm (GA), GAtor, is applied to the energetic …

We develop an open-access database that provides a large array of datasets specialized for
magnetic compounds as well as magnetic clusters. Our focus is on rare-earth-free magnets …

Borides are a family of materials with valuable properties for various applications. Their
diverse structures and compositions, yet disparity in the constituent chemical elements for …

An anode material is one of the key factors affecting the capacity, cycle, and rate (fast
charge) performance of lithium-ion batteries. Using the adaptive genetic algorithm, we found …

MgCo3B2, a novel ternary boride in a previously unexplored phase space, was synthesized
using the hydride route. In situ powder X-ray diffraction and DFT calculations aided in the …

With the shortage of lithium and growing demand for electrochemical energy storage, finding
substitute high-abundance elements to replace lithium has become a vital issue. In our …

Here we show the effect of Li chemical pressure on the structure of layered polymorphs with
LiNiB composition: RT-LiNiB (room temperature polymorph) and HT-LiNiB (high …