RbFeO2
RbFeO2 is a thermodynamically stable, semiconducting oxide material primarily investigated for its potential role in oxygen-evolution catalysis.
About RbFeO2
RbFeO2 is a semiconducting oxide that sits firmly on the thermodynamic convex hull, indicating significant structural stability. As a member of the oxide oxygen-evolution catalyst class, it represents an interesting candidate for electrochemical research where stable, earth-abundant transition metal oxides are required for facilitating efficient water splitting reactions. Its electronic properties make it a subject of interest for those studying charge transfer mechanisms in complex oxide systems. With numerous reported structures, it is a well-documented material that provides a reliable foundation for experimental studies in catalytic performance and structural phase behavior. Its role in the broader landscape of energy materials continues to be evaluated for potential integration into advanced electrochemical devices.
Key Properties
Cross-validated computational properties for RbFeO2, 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 RbFeO2. 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 RbFeO2, 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. |
|---|---|---|---|---|---|
| Pna21 (No. 33) | orthorhombic | 2.04 | 0.0000 | -6.609 | 4.16 |
| Cmcm (No. 63) | orthorhombic | 0.11 | 0.0000 | -1.576 | — |
| P41212 (No. 92) | tetragonal | 2.05 | 0.0032 | -6.606 | 4.13 |
| — | — | 1.51 | 0.0181 | -1.621 | — |
| — | — | 0.00 | 0.0190 | -1.620 | — |
| — | — | 1.51 | 0.0192 | -1.619 | — |
| P-1 (No. 2) | triclinic | 0.37 | 0.0257 | -1.551 | — |
| Pbca (No. 61) | orthorhombic | 1.56 | 0.0308 | -6.578 | 4.04 |
| Pna21 (No. 33) | orthorhombic | 0.00 | 0.0607 | -1.516 | — |
| — | — | 1.26 | 0.0643 | -1.574 | — |
| Fd-3m (No. 227) | cubic | 1.80 | 0.0719 | -6.537 | 3.63 |
| P41212 (No. 92) | tetragonal | 0.00 | 0.0780 | -1.498 | — |
Synthesis Routes
Literature-extracted synthesis procedures targeting RbFeO2.
Applications
Where RbFeO2 is used.
Frequently Asked Questions
Common questions about RbFeO2, answered from cross-validated data.
What is RbFeO2?
RbFeO2 is a thermodynamically stable, semiconducting oxide material primarily investigated for its potential role in oxygen-evolution catalysis.
What is RbFeO2 used for?
What is the band gap of RbFeO2?
Is RbFeO2 a metal, semiconductor, or insulator?
Is RbFeO2 thermodynamically stable?
What is the crystal structure of RbFeO2?
What is the density of RbFeO2?
How many polymorphs of RbFeO2 are known?
How is RbFeO2 synthesized?
What elements does RbFeO2 contain?
Where does the data for RbFeO2 come from?
How It Compares
Within the oxide oxygen-evolution catalysts class.
Within the diverse class of oxygen-evolution catalysts, RbFeO2 occupies a distinct niche compared to more conventional transition metal oxides like NiO or the layered lithium-based oxides such as LiCoO2 and LiNiO2. While many of its counterparts are optimized for high-capacity battery applications or specific magnetic properties, RbFeO2 offers a unique structural framework that differentiates it from the perovskite-based catalysts like LaMnO3 or BiFeO3, providing researchers with a different electronic environment for investigating catalytic activity.
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)
- 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)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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