Oxygen Vacancy Data for High-Entropy Perovskite Oxides

Experimental oxygen vacancy concentrations from TGA for three low-entropy and eleven high-entropy perovskite oxides. The dataset includes vacancy energies calculated for every oxide site in a supercell and the corresponding relaxed and initial atomic structures. Author Xiaolin Zheng published the data under a CC-BY-4.0 license on figshare.

Use Cases

• Training machine learning models to predict vacancy formation energies based on compositional descriptors.
• Validating computational interatomic potentials by comparing simulated vacancy energies with experimental TGA data.
• Analyzing the relationship between structural relaxation and vacancy stability in complex oxide supercells.

Strengths

• Includes both experimental TGA data and computational simulation results for direct comparison.
• Provides atomic-level structural data for 11 high-entropy and 3 low-entropy perovskite compositions.
• Contains source data for all figures in the associated research publication.

Limitations

• Column-level documentation is absent; field semantics must be inferred after download.
• Row count is unknown, which may limit suitability assessment.
• The dataset is small at 778.4 KB, indicating a limited scope.

Provenance

Source

figshare

Collection Method

Experimental data from Thermogravimetric Analysis (TGA) and computational data generated using a Matlantis interatomic potential.

Freshness

Last updated 2026-05-25 07:01:35; freshness should be verified.