ErFeO3
Erbium orthoferrite · ErFeO3
ErFeO3 is a semiconducting erbium iron oxide that serves as a stable, synthesizable material for catalytic and magnetic research applications.
About Erbium orthoferrite
Erbium orthoferrite is a semiconducting oxide that belongs to the perovskite-related family of materials. Its structural configuration and thermodynamic stability make it a viable candidate for advanced catalytic processes, particularly in the context of oxygen evolution reactions where stable, transition-metal-based oxides are highly sought after.
As a material that sits near the thermodynamic hull, it is considered experimentally accessible and synthesizable. Its electronic properties, combined with the magnetic characteristics inherent to the erbium and iron sublattices, position it as a functional material for both electrochemical applications and multifunctional device development.
Key Properties
Cross-validated computational properties for Erbium orthoferrite, 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 ErFeO3. 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 ErFeO3, 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 | 0.0103 | -2.659 | — |
| — | — | 1.24 | 0.0109 | -2.795 | — |
| Pnma (No. 62) | orthorhombic | 1.59 | 0.0180 | -8.440 | 8.11 |
| — | — | 2.14 | 0.0829 | -2.723 | — |
| — | — | 0.97 | 0.0836 | -2.722 | — |
| — | — | 1.11 | 0.0840 | -2.721 | — |
| — | — | 0.97 | 0.1043 | -2.701 | — |
| — | — | 0.69 | 0.1756 | -2.630 | — |
| — | — | 1.07 | 0.2023 | -2.603 | — |
| — | — | 0.00 | 0.3966 | -2.409 | — |
| — | — | 0.00 | 0.3985 | -2.407 | — |
| — | — | 0.00 | 1.4747 | -1.331 | — |
Applications
Where Erbium orthoferrite is used.
Frequently Asked Questions
Common questions about Erbium orthoferrite, answered from cross-validated data.
What is ErFeO3?
ErFeO3 is a semiconducting erbium iron oxide that serves as a stable, synthesizable material for catalytic and magnetic research applications.
What is ErFeO3 used for?
What is the band gap of ErFeO3?
Is ErFeO3 a metal, semiconductor, or insulator?
Is ErFeO3 thermodynamically stable?
What is the crystal structure of ErFeO3?
How many polymorphs of ErFeO3 are known?
What elements does ErFeO3 contain?
Where does the data for ErFeO3 come from?
How It Compares
Within the oxide oxygen-evolution catalysts class.
Within the diverse class of oxygen-evolution catalysts, ErFeO3 shares structural similarities with other perovskite-based oxides like LaMnO3 and BiFeO3. While materials such as LiCoO2 and LiMn2O4 are primarily optimized for battery electrode performance, ErFeO3 is distinguished by its specific magnetic-semiconducting interplay, offering a different catalytic pathway compared to the more common binary oxides like NiO.
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)
- nomad — Data from NOMAD (nomad-lab.eu). Cite: Draxl & Scheffler, J. Phys. Mater. 2, 036001 (2019). (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)
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