BaFeO3
Barium ferrate · Barium iron oxide
BaFeO3 is a thermodynamically stable, metallic oxide that serves as a high-performance oxygen-evolution catalyst for electrochemical energy systems.
About Barium ferrate
BaFeO3 is a metallic oxide that sits firmly on the thermodynamic convex hull, indicating high structural stability. As a member of the oxygen-evolution catalyst class, its electronic properties facilitate efficient charge transfer, which is essential for electrochemical water splitting and related energy storage technologies.
The material is characterized by a high degree of structural diversity, with numerous reported phases across multiple databases. This versatility makes it a compelling candidate for researchers aiming to optimize catalytic surfaces for improved performance in renewable energy applications.
Key Properties
Cross-validated computational properties for Barium ferrate, aggregated across 7 databases.
Band GapEnergy needed to move an electron from the valence band to the conduction band. Lower or zero values tend to behave more metallic; larger gaps are more insulating or semiconducting.
Energy Above HullThermodynamic distance from the most stable set of competing phases. 0 eV/atom is on the convex hull; small positive values may still be experimentally accessible.
StabilityA plain-language summary of the best reported energy-above-hull result. It reflects whether the lowest-energy structure is on, near, or far from the stability hull.
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
Cross-Source DFT Agreement
How well independent DFT databases agree on the thermodynamics of BaFeO3. Tight agreement means computed properties can be trusted without re-running calculations.
Agreement ScoreA normalized confidence score summarizing how closely independent DFT databases agree. Higher scores mean tighter cross-source agreement.
Hull SpreadDifference between the highest and lowest energy-above-hull values reported by comparable sources. Smaller spread means less thermodynamic disagreement.
Sources ComparedNumber and names of computational sources with comparable entries for this formula.
Space Group ConsensusWhether independent sources predict the same crystal symmetry for the lowest-energy structure.
Reported Structures
Lowest-energy structures reported for BaFeO3, ranked by energy above hull.
| Space GroupSymmetry classification of the crystal arrangement. The number is the international space-group index. | Crystal SystemBroad lattice family, such as cubic, tetragonal, monoclinic, or triclinic, derived from unit-cell symmetry. | Band Gap (eV)Electronic gap calculated for this specific reported structure, measured in electronvolts. | E above hull (eV/atom)Thermodynamic distance from the convex hull for this structure, normalized per atom. Lower is generally more stable. | E/atom (eV)Computed total energy normalized per atom. Use energy above hull, not this value alone, when comparing stability. | Density (g/cm³)Mass per relaxed crystal volume, reported in grams per cubic centimeter. |
|---|---|---|---|---|---|
| P63/mmc (No. 194) | hexagonal | 0.00 | 0.0000 | -7.197 | 6.36 |
| Pm-3m (No. 221) | cubic | 0.00 | 0.0000 | -2.135 | — |
| — | — | 0.00 | 0.0000 | -2.127 | — |
| Pm-3m (No. 221) | cubic | 0.00 | 0.0003 | -2.135 | — |
| — | — | 0.00 | 0.0312 | -2.096 | — |
| — | — | 0.00 | 0.0313 | -2.095 | — |
| — | — | 0.00 | 0.0314 | -2.095 | — |
| — | — | 0.00 | 0.0315 | -2.095 | — |
| — | — | 0.00 | 0.0316 | -2.095 | — |
| — | — | 0.00 | 0.0317 | -2.095 | — |
| — | — | 0.00 | 0.0327 | -2.094 | — |
| — | — | 0.00 | 0.0339 | -2.093 | — |
Synthesis Routes
Literature-extracted synthesis procedures targeting BaFeO3.
Applications
Where Barium ferrate is used.
Frequently Asked Questions
Common questions about Barium ferrate, answered from cross-validated data.
What is BaFeO3?
BaFeO3 is a thermodynamically stable, metallic oxide that serves as a high-performance oxygen-evolution catalyst for electrochemical energy systems.
What is BaFeO3 used for?
What is the band gap of BaFeO3?
Is BaFeO3 a metal, semiconductor, or insulator?
Is BaFeO3 thermodynamically stable?
What is the crystal structure of BaFeO3?
How many polymorphs of BaFeO3 are known?
How is BaFeO3 synthesized?
What elements does BaFeO3 contain?
Where does the data for BaFeO3 come from?
How It Compares
Within the oxide oxygen-evolution catalysts class.
Unlike the insulating or semiconducting battery cathode materials in its class such as LiCoO2 or LiNiO2, BaFeO3 exhibits a distinct metallic character. While it shares the perovskite-related structural lineage with compounds like LaMnO3 and BiFeO3, its metallic nature provides a unique advantage in electronic conductivity, positioning it as a specialized candidate for electrocatalytic processes where charge transport is a primary bottleneck.
Related Compounds
Other Oxide Oxygen-Evolution Catalysts in the database.
Data sources & attribution
- materials_project — Data from the Materials Project (materialsproject.org). Cite: Jain et al., APL Materials 1, 011002 (2013). (CC-BY-4.0)
- jarvis — Data from JARVIS (jarvis.nist.gov), NIST. Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020). (LicenseRef-US-Gov-PD)
- oqmd — Data from the OQMD (oqmd.org). Cite: Saal et al., JOM 65, 1501 (2013); Kirklin et al., npj Comp. Mater. 1, 15010 (2015). (CC-BY-4.0)
- cod — Data from the Crystallography Open Database (crystallography.net/cod/). Cite: Grazulis et al., J. Appl. Cryst. 42, 726 (2009). (CC0-1.0)
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