Ba2FeO4
barium ferrate(IV)
Ba2FeO4 is a stable, semiconducting barium iron oxide used primarily in the development of oxygen-evolution catalysts for energy applications.
About barium ferrate(IV)
Ba2FeO4 is a semiconducting oxide that sits firmly on the thermodynamic convex hull, indicating high structural stability. As a member of the complex oxide family, it plays a critical role in electrochemical research, particularly in the investigation of oxygen-evolution reactions where stable, active materials are essential for efficiency.
This compound is primarily studied for its potential in advanced catalytic applications. Its electronic character and stable crystal lattice make it a subject of interest for researchers looking to optimize surface-level reactions in energy storage and conversion devices.
Key Properties
Cross-validated computational properties for barium ferrate(IV), aggregated across 4 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 Ba2FeO4. 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 Ba2FeO4, 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. |
|---|---|---|---|---|---|
| P21/c (No. 14) | monoclinic | 2.00 | 0.0000 | -6.978 | 5.49 |
| — | — | 0.62 | 0.0000 | -2.347 | — |
| — | — | 0.00 | 0.0069 | -2.340 | — |
| P21/c (No. 14) | monoclinic | — | — | — | 5.60 |
| P21/c (No. 14) | monoclinic | — | — | — | 5.26 |
| P21/c (No. 14) | monoclinic | — | — | — | 5.68 |
| P21/c (No. 14) | monoclinic | — | — | — | 5.46 |
Applications
Where barium ferrate(IV) is used.
Frequently Asked Questions
Common questions about barium ferrate(IV), answered from cross-validated data.
What is Ba2FeO4?
Ba2FeO4 is a stable, semiconducting barium iron oxide used primarily in the development of oxygen-evolution catalysts for energy applications.
What is Ba2FeO4 used for?
What is the band gap of Ba2FeO4?
Is Ba2FeO4 a metal, semiconductor, or insulator?
Is Ba2FeO4 thermodynamically stable?
What is the crystal structure of Ba2FeO4?
What is the density of Ba2FeO4?
How many polymorphs of Ba2FeO4 are known?
What elements does Ba2FeO4 contain?
Where does the data for Ba2FeO4 come from?
How It Compares
Within the oxide oxygen-evolution catalysts class.
Within the broader class of oxygen-evolution catalysts, Ba2FeO4 distinguishes itself from common transition metal oxides like NiO or LiCoO2 through its specific barium-iron framework. While materials such as LaMnO3 and BiFeO3 are widely recognized for their perovskite-related structures, Ba2FeO4 offers a different structural environment that provides a unique alternative for tuning catalytic performance in electrochemical systems.
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)
- 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)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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