V2FeO4
V2FeO4 is a metastable semiconducting oxide material primarily studied for its potential role in catalyzing the oxygen-evolution reaction.
About V2FeO4
V2FeO4 is a semiconducting oxide that functions within the class of oxygen-evolution catalysts. Its metastable nature makes it a subject of significant interest for researchers aiming to tune catalytic activity through structural phase control.
As a transition metal oxide, this compound leverages the synergistic interactions between vanadium and iron centers. Its electronic character is central to its potential utility in electrochemical processes, where charge transfer efficiency is paramount for effective water splitting.
Key Properties
Cross-validated computational properties for V2FeO4, 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 V2FeO4. 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 V2FeO4, 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. |
|---|---|---|---|---|---|
| C2/c (No. 15) | monoclinic | 1.22 | 0.0252 | -8.841 | 4.68 |
| — | — | 0.23 | 0.0351 | -2.285 | — |
| C2 (No. 5) | monoclinic | 1.14 | 0.0478 | -8.819 | 4.63 |
| Fd-3m (No. 227) | cubic | 0.00 | 0.0489 | -8.818 | 4.58 |
| Imma (No. 74) | orthorhombic | 0.71 | 0.0827 | -8.784 | 4.67 |
| R-3m (No. 166) | trigonal | 0.00 | 0.0844 | -8.782 | 4.69 |
| Imm2 (No. 44) | orthorhombic | 0.00 | 0.2761 | -1.919 | — |
| Fd-3m (No. 227) | cubic | 0.00 | 0.2792 | -1.915 | — |
| Fd-3m (No. 227) | cubic | 0.00 | 0.2797 | -1.915 | — |
| Fd-3m (No. 227) | cubic | — | — | — | 4.88 |
| Fd-3m (No. 227) | cubic | — | — | — | — |
| C2/c (No. 15) | monoclinic | — | — | — | 4.96 |
Synthesis Routes
Literature-extracted synthesis procedures targeting V2FeO4.
Applications
Where V2FeO4 is used.
Frequently Asked Questions
Common questions about V2FeO4, answered from cross-validated data.
What is V2FeO4?
V2FeO4 is a metastable semiconducting oxide material primarily studied for its potential role in catalyzing the oxygen-evolution reaction.
What is V2FeO4 used for?
What is the band gap of V2FeO4?
Is V2FeO4 a metal, semiconductor, or insulator?
Is V2FeO4 thermodynamically stable?
What is the crystal structure of V2FeO4?
What is the density of V2FeO4?
How many polymorphs of V2FeO4 are known?
How is V2FeO4 synthesized?
What elements does V2FeO4 contain?
Where does the data for V2FeO4 come from?
How It Compares
Within the oxide oxygen-evolution catalysts class.
Within the diverse family of oxygen-evolution catalysts, V2FeO4 occupies a niche position compared to more conventional materials like NiO or the layered lithium-based oxides such as LiCoO2. While many siblings in this class, including the perovskite-structured LaMnO3, are characterized by high thermodynamic stability, V2FeO4 is notable for its metastable state, offering unique pathways for catalytic optimization that are distinct from the more rigid structural frameworks of its peers.
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)
- jarvis — Data from JARVIS (jarvis.nist.gov), NIST. Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020). (LicenseRef-US-Gov-PD)
- 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.
Analyze V2FeO4 in the Lattice Graph platform
Polymorph comparison, confidence scoring, supply-chain risk, and patent monitoring — across 85 source databases.
Explore the Platform →