Atomistic Modelling and Simulation (AMS)
Structure map including off-stoichiometric and ternary sp-d-valent compounds
T. Hammerschmidt, A. Bialon, R. Drautz.
Modelling and Simulation in Materials Science and Engineering, 25, 074002, (2017)
Structure maps predict the crystal structure of a compound from the knowledge of constituent elements and chemical composition. We recently developed a highly predictive, three-dimensional structure map for stoichiometric binary sp-d-valent compounds. Here we show that the descriptors of this structure map are transferable to off-stoichiometric compounds with similar predictive power. We furthermore demonstrate that the descriptors are suitable for ternary prototypes. In particular, we construct a three-dimensional structure map for 129 prototypical crystal structures for ternary compounds. The crystal structure is predicted correctly with a probability of 78%. With a confidence of 95% the correct crystal structure is among the three most likely crystal structures predicted by the structure map.
Keyword(s): structure maps