Structure map including off-stoichiometric and ternary sp-d-valent compounds. (24th August 2017)

• Record Type: Journal Article
• Authors: Hammerschmidt, T; Bialon, A F; Drautz, R
• Is Part Of: Modelling and simulation in materials science and engineering. Volume 25:Number 7(2017)
• Publication Date: 2017-08-24
• Subjects: structure map -- structural stability -- sp-d valent compounds -- crystallography; Materials -- Mathematical models -- Periodicals; Matériaux -- Modèles mathématiques -- Périodiques; Materials -- Mathematical models; Periodicals; 620.00113
• DOI: 10.1088/1361-651X/aa83c3
• Languages: English
• ISSNs: 0965-0393

Abstract

Abstract: 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.