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Machine Learning En...
Machine Learning Energies of 2 Million Elpasolite (AB2D6) Crystals
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- Faber, Felix A. (författare)
- Department of Chemistry, University of Basel, Switzerland
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- Lindmaa, Alexander (författare)
- Linköpings universitet,Teoretisk Fysik,Tekniska fakulteten
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- von Lilienfeld, O. Anatole (författare)
- Department of Chemistry, University of Basel, Switzerland
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- Armiento, Rickard, 1976- (författare)
- Linköpings universitet,Teoretisk Fysik,Tekniska fakulteten
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(creator_code:org_t)
- American Physical Society, 2016
- 2016
- Engelska.
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Ingår i: Physical Review Letters. - : American Physical Society. - 0031-9007 .- 1079-7114. ; 117:13
- Relaterad länk:
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https://urn.kb.se/re...
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https://doi.org/10.1...
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Abstract
Ämnesord
Stäng
- Elpasolite is the predominant quaternary crystal structure (AlNaK2F6 prototype) reported in the Inorganic Crystal Structure Database. We develop a machine learning model to calculate density functional theory quality formation energies of all ∼2×106 pristine ABC2D6 elpasolite crystals that can be made up from main-group elements (up to bismuth). Our model’s accuracy can be improved systematically, reaching a mean absolute error of 0.1 eV/atom for a training set consisting of 10×103 crystals. Important bonding trends are revealed: fluoride is best suited to fit the coordination of the D site, which lowers the formation energy whereas the opposite is found for carbon. The bonding contribution of the elements A and B is very small on average. Low formation energies result from A and B being late elements from group II, C being a late (group I) element, and D being fluoride. Out of 2×106 crystals, 90 unique structures are predicted to be on the convex hull—among which is NFAl2Ca6, with a peculiar stoichiometry and a negative atomic oxidation state for Al.
Ämnesord
- NATURVETENSKAP -- Fysik -- Den kondenserade materiens fysik (hsv//swe)
- NATURAL SCIENCES -- Physical Sciences -- Condensed Matter Physics (hsv//eng)
Nyckelord
- Machine learning
- AI
- Elpasolite
- Materials
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- art (ämneskategori)
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