Phonix: Anharmonic Phonon Interactions for 20,000 Inorganic Compounds

Phonix v2026.03.28 is a first-principles database of anharmonic phonon interactions. It targets approximately 20,000 inorganic, non-metallic, and non-magnetic compounds drawn from the Materials Project and Phonondb, including thermal conductivity data for over 6,800 materials. The database was generated using the automated workflow software auto-kappa.

Use Cases

• Predicting thermal conductivity based on anharmonic phonon interactions.
• Screening materials for thermal management applications based on first-principles phonon data.
• Training machine learning models for material property prediction using the database of inorganic compounds.

Strengths

• Targets approximately 20,000 inorganic, non-metallic, and non-magnetic compounds.
• Includes thermal conductivity data for over 6,800 materials.
• Generated using an automated first-principles workflow (auto-kappa).

Limitations

• Column-level documentation is absent; field semantics must be inferred after download.
• Row count is unknown, which may limit suitability assessment.

Provenance

Source

Materials Project (v2022.10.28) and Phonondb (v2018-04-07).

Collection Method

Generated using the automated workflow software auto-kappa.

Freshness

Last updated 2026-04-13 12:48:53; freshness should be verified.