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Creators/Authors contains: "Lany, Stephan"

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  1. Free, publicly-accessible full text available June 28, 2023
  2. Free, publicly-accessible full text available April 1, 2023
  3. Abstract

    The Gibbs energy,G, determines the equilibrium conditions of chemical reactions and materials stability. Despite this fundamental and ubiquitous role,Ghas been tabulated for only a small fraction of known inorganic compounds, impeding a comprehensive perspective on the effects of temperature and composition on materials stability and synthesizability. Here, we use the SISSO (sure independence screening and sparsifying operator) approach to identify a simple and accurate descriptor to predictGfor stoichiometric inorganic compounds with ~50 meV atom−1(~1 kcal mol−1) resolution, and with minimal computational cost, for temperatures ranging from 300–1800 K. We then apply this descriptor to ~30,000 known materials curated from the Inorganic Crystal Structure Database (ICSD). Using the resulting predicted thermochemical data, we generate thousands of temperature-dependent phase diagrams to provide insights into the effects of temperature and composition on materials synthesizability and stability and to establish the temperature-dependent scale of metastability for inorganic compounds.