Accelerated Workflow for Antiperovskite-based Solid State Electrolytes

Benjamin H. Sjølin, Peter B. Jørgensen, Andrea Fedrigucci, Tejs Vegge, Arghya Bhowmik*, Ivano E. Castelli*

*Corresponding author for this work

Research output: Contribution to journalJournal articleResearchpeer-review

71 Downloads (Pure)


We developed and implemented a multi-target multi-fidelity workflow to explore the chemical space of antiperovskite materials with general formula X3BA (X=Li, Na, Mg) and Pm-3m space group, searching for stable high-performance solid state electrolytes for all-solid state batteries. The workflow is based on the calculation of thermodynamic and kinetic properties, including phase and electrochemical stability, semiconducting behavior, and ionic diffusivity. To accelerate calculation of the kinetic properties, we use a surrogate model to predict the transition state structure during ionic diffusion. This reduces the calculation cost by more than one order of magnitude while keeping the mean error within 73 meV of the more accurate nudged elastic band method. This method identifies 14 materials that agree with the experimentally reported results as some of the best solid state electrolytes. Moreover, this approach is general and chemistry neutral, so can be applied to other battery chemistries and crystal prototypes.
Original languageEnglish
Article numbere202300041
JournalBatteries and Supercaps
Issue number6
Number of pages10
Publication statusPublished - 2023

Bibliographical note

The authors acknowledge support from the EU’s Horizon 2020 research and innovation program under grants agreement No 957189 (BIG-MAP) and No 957213 (BATTERY 2030PLUS). BHS and IEC acknowledge support from the Independent Research Fund Denmark (Research Project 1, project “Rational Design of High-Entropy Oxides for Protonic Ceramic Fuel Cells”, grant number No 1032-00269B). PBJ and AB acknowledges financial support from VILLUM FONDEN (DeepDFT project, research grant No 00023105).


  • Antiperovskites
  • Density functional calculations
  • High-throughput screening
  • Solid state electrolytes
  • Surrogate model


Dive into the research topics of 'Accelerated Workflow for Antiperovskite-based Solid State Electrolytes'. Together they form a unique fingerprint.

Cite this