In-silico synthesis of lowest-pressure high-Tc ternary superhydrides

Roman Lucrezi, Simone Di Cataldo, Wolfgang von der Linden, Lilia Boeri, Christoph Heil*

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review


We report the theoretical prediction of two high-performing hydride superconductors BaSiH 8 and SrSiH 8. They are thermodynamically stable above pressures of 130 and 174 GPa, respectively, and metastable below that. Employing anharmonic phonon calculations, we determine the minimum pressures of dynamical stability to be around 3 GPa for BaSiH 8 and 27 GPa for SrSiH 8, and using the fully anisotropic Migdal-Eliashberg theory, we predict T c’s around 71 and 126 K, respectively. We also introduce a method to estimate the lowest pressure of synthesis, based on the calculation of the enthalpy barriers protecting the BaSiH 8Fm3 ¯ m structure from decomposition at various pressures. This kinetic pressure threshold is sensibly higher than the one based on dynamic stability, but gives a much more rigorous limit for synthesizability.

Original languageEnglish
Number of pages8
Journalnpj Computational Materials
Issue number1
Early online date25 May 2022
Publication statusPublished - Dec 2022


  • cond-mat.supr-con
  • cond-mat.mtrl-sci
  • superconductivity
  • hydrides
  • ab initio materials design
  • electron-phonon interaction
  • phonon anharmonicity
  • nudged elastic band method

ASJC Scopus subject areas

  • Mechanics of Materials
  • Materials Science(all)
  • Computer Science Applications
  • Modelling and Simulation

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