YFeO3
Yttrium orthoferrite · YFO
Yttrium orthoferrite is a semiconducting perovskite-structured oxide utilized for its catalytic properties in electrochemical oxygen-evolution reactions.
About Yttrium orthoferrite
Yttrium orthoferrite is a semiconducting oxide that belongs to the perovskite-related family of materials. Its electronic structure and structural flexibility make it a subject of significant interest for catalytic applications, particularly in electrochemical processes involving oxygen evolution. The material is considered thermodynamically accessible, sitting near the stability hull, which supports its viability for experimental synthesis and characterization.
With a diverse range of reported structural configurations, this compound serves as a versatile platform for exploring transition-metal-based catalysis. Its role as an oxygen-evolution catalyst is underpinned by the interplay between the yttrium cation and the iron-oxygen framework, which influences its surface reactivity and overall performance in electrochemical environments.
Key Properties
Cross-validated computational properties for Yttrium orthoferrite, 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 YFeO3. 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 YFeO3, 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. |
|---|---|---|---|---|---|
| Pnma (No. 62) | orthorhombic | 0.00 | 0.0000 | -2.664 | — |
| — | — | 1.15 | 0.0014 | -2.756 | — |
| Pnma (No. 62) | orthorhombic | 0.00 | 0.0046 | -2.659 | — |
| P63/mmc (No. 194) | hexagonal | 0.00 | 0.0087 | -8.786 | 5.07 |
| Pnma (No. 62) | orthorhombic | 1.59 | 0.0118 | -8.783 | 5.65 |
| P63cm (No. 185) | hexagonal | 1.30 | 0.0138 | -8.781 | 5.10 |
| Pnma (No. 62) | orthorhombic | 0.00 | 0.0156 | -2.648 | — |
| P63cm (No. 185) | hexagonal | 0.00 | 0.0533 | -2.610 | — |
| — | — | 0.97 | 0.0642 | -2.694 | — |
| P63/mmc (No. 194) | hexagonal | 0.00 | 0.0746 | -2.589 | — |
| — | — | 0.96 | 0.0771 | -2.681 | — |
| — | — | 2.27 | 0.0863 | -2.672 | — |
Synthesis Routes
Literature-extracted synthesis procedures targeting YFeO3.
Applications
Where Yttrium orthoferrite is used.
Frequently Asked Questions
Common questions about Yttrium orthoferrite, answered from cross-validated data.
What is YFeO3?
Yttrium orthoferrite is a semiconducting perovskite-structured oxide utilized for its catalytic properties in electrochemical oxygen-evolution reactions.
What is YFeO3 used for?
What is the band gap of YFeO3?
Is YFeO3 a metal, semiconductor, or insulator?
Is YFeO3 thermodynamically stable?
What is the crystal structure of YFeO3?
How many polymorphs of YFeO3 are known?
How is YFeO3 synthesized?
What elements does YFeO3 contain?
Where does the data for YFeO3 come from?
How It Compares
Within the oxide oxygen-evolution catalysts class.
Within the broad class of oxide oxygen-evolution catalysts, YFeO3 occupies a distinct niche compared to more traditional battery-cathode materials like LiCoO2 or LiMn2O4. While those lithium-based oxides are optimized for ion intercalation, YFeO3 shares more structural commonalities with complex perovskites like LaMnO3 and BiFeO3, focusing instead on the catalytic potential of its iron-centered oxygen coordination environment.
Related Compounds
Other Oxide Oxygen-Evolution Catalysts in the database.
Data sources & attribution
- 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)
- 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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