VFeO4
VFeO4 is a semiconducting transition metal oxide being explored as a catalyst for oxygen-evolution reactions in electrochemical energy systems.
About VFeO4
VFeO4 is a semiconducting oxide that functions within the class of oxygen-evolution catalysts. Its structural characteristics and electronic properties make it a subject of interest for researchers seeking efficient materials for electrochemical water splitting and related energy applications. Being situated near the thermodynamic hull, it is considered a viable candidate for experimental synthesis and further characterization. The material demonstrates a notable degree of structural diversity, supported by multiple reported configurations across existing materials databases. This suggests a flexible framework that may be tuned for specific catalytic performance, positioning it as a potentially valuable addition to the catalog of transition metal oxides used in energy conversion technologies.
Key Properties
Cross-validated computational properties for VFeO4, aggregated across 3 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 VFeO4. 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 VFeO4, 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. |
|---|---|---|---|---|---|
| — | — | 1.98 | 0.0000 | -2.072 | — |
| Imma (No. 74) | orthorhombic | 0.00 | 0.0068 | -1.999 | — |
| — | — | 1.55 | 0.0162 | -2.056 | — |
| Cmcm (No. 63) | orthorhombic | 0.00 | 0.0172 | -8.291 | 3.99 |
| P-1 (No. 2) | triclinic | 2.05 | 0.0189 | -8.289 | 3.65 |
| — | — | 2.21 | 0.0190 | -2.053 | — |
| — | — | 1.13 | 0.0386 | -2.033 | — |
| Cmcm (No. 63) | orthorhombic | 0.00 | 0.0393 | -1.966 | — |
| Imma (No. 74) | orthorhombic | 1.19 | 0.0563 | -8.252 | 4.38 |
| Imma (No. 74) | orthorhombic | 1.28 | 0.0776 | -8.230 | 3.96 |
| — | — | 1.55 | 0.1347 | -1.937 | — |
| — | — | 1.46 | 0.1849 | -1.887 | — |
Synthesis Routes
Literature-extracted synthesis procedures targeting VFeO4.
Applications
Where VFeO4 is used.
Frequently Asked Questions
Common questions about VFeO4, answered from cross-validated data.
What is VFeO4?
VFeO4 is a semiconducting transition metal oxide being explored as a catalyst for oxygen-evolution reactions in electrochemical energy systems.
What is VFeO4 used for?
What is the band gap of VFeO4?
Is VFeO4 a metal, semiconductor, or insulator?
Is VFeO4 thermodynamically stable?
What is the crystal structure of VFeO4?
What is the density of VFeO4?
How many polymorphs of VFeO4 are known?
How is VFeO4 synthesized?
What elements does VFeO4 contain?
Where does the data for VFeO4 come from?
How It Compares
Within the oxide oxygen-evolution catalysts class.
Unlike well-established battery cathode materials such as LiCoO2 or LiMn2O4, which are optimized for ion intercalation, VFeO4 is primarily investigated for its role in oxygen-evolution catalysis. While it shares the transition metal oxide framework common to complex perovskites like LaMnO3 or BiFeO3, its specific stoichiometry and semiconducting nature provide a distinct electronic environment that differentiates its catalytic activity from the more widely studied nickel-based oxides like NiO or La2NiO4.
Related Compounds
Other Oxide Oxygen-Evolution Catalysts in the database.
Data sources & attribution
- 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)
- jarvis — Data from JARVIS (jarvis.nist.gov), NIST. Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020). (LicenseRef-US-Gov-PD)
- materials_project — Data from the Materials Project (materialsproject.org). Cite: Jain et al., APL Materials 1, 011002 (2013). (CC-BY-4.0)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
- 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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