FeO3
FeO3 is a semiconducting iron oxide classified as a conversion anode material that exists in a metastable state.
About FeO3
FeO3 is a semiconducting oxide composed of iron and oxygen, categorized within the class of conversion oxide anodes. Due to its electronic properties, it represents a subject of interest for researchers investigating high-capacity electrode materials for next-generation battery systems.
This compound is characterized by its position above the thermodynamic hull, suggesting it is a metastable phase. Despite its instability, it is highly represented in structural databases, reflecting significant scientific effort to understand its complex atomic arrangements and potential electrochemical behavior.
Key Properties
Cross-validated computational properties for FeO3, aggregated across 5 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 FeO3. 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 FeO3, 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. |
|---|---|---|---|---|---|
| — | — | 0.00 | 0.2071 | -0.824 | — |
| — | — | 0.00 | 0.2101 | -0.821 | — |
| — | — | 0.00 | 0.2334 | -0.798 | — |
| — | — | 0.00 | 0.2548 | -0.776 | — |
| — | — | 0.00 | 0.2945 | -0.737 | — |
| — | — | 0.00 | 0.3185 | -0.713 | — |
| — | — | 0.00 | 0.4789 | -0.552 | — |
| — | — | 0.00 | 0.5023 | -0.529 | — |
| — | — | 0.00 | 0.5092 | -0.522 | — |
| — | — | 0.00 | 0.5358 | -0.495 | — |
| C2/m (No. 12) | monoclinic | 0.31 | 0.5404 | -6.355 | 2.81 |
| — | — | 0.00 | 0.5560 | -0.475 | — |
Synthesis Routes
Literature-extracted synthesis procedures targeting FeO3.
Applications
Where FeO3 is used.
Frequently Asked Questions
Common questions about FeO3, answered from cross-validated data.
What is FeO3?
FeO3 is a semiconducting iron oxide classified as a conversion anode material that exists in a metastable state.
What is FeO3 used for?
What is the band gap of FeO3?
Is FeO3 a metal, semiconductor, or insulator?
Is FeO3 thermodynamically stable?
How many polymorphs of FeO3 are known?
How is FeO3 synthesized?
What elements does FeO3 contain?
Where does the data for FeO3 come from?
How It Compares
Within the conversion oxide anodes class.
Unlike more stable and widely utilized conversion anodes such as Fe2O3 or Fe3O4, FeO3 occupies a more challenging position in the thermodynamic landscape, which complicates its practical implementation compared to the robust performance seen in materials like SnO2 or Co3O4.
Related Compounds
Other Conversion Oxide Anodes 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)
- 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.
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