Rb3FeO3
Rb3FeO3 is a thermodynamically stable semiconducting oxide compound investigated for its potential role in oxygen-evolution catalysis.
About Rb3FeO3
Rb3FeO3 is a semiconducting oxide that sits on the convex hull, indicating significant thermodynamic stability. As a member of the oxygen-evolution catalyst class, it represents an interesting inorganic framework for electrochemical energy conversion processes. Its structural diversity is highlighted by numerous reported configurations across major materials databases. Researchers study this compound to understand how alkali-metal-rich environments influence the electronic properties of iron-based oxides during catalytic cycles. Its stable nature makes it a compelling subject for investigations into long-term performance in electrochemical systems.
Key Properties
Cross-validated computational properties for Rb3FeO3, 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 Rb3FeO3. 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 Rb3FeO3, 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. |
|---|---|---|---|---|---|
| — | — | 1.87 | 0.0000 | -1.553 | — |
| C2/m (No. 12) | monoclinic | 0.49 | 0.0000 | -5.338 | 4.27 |
| P21/c (No. 14) | monoclinic | 0.47 | 0.0000 | -1.534 | — |
| C2/m (No. 12) | monoclinic | 0.23 | 0.0013 | -1.532 | — |
| P21/c (No. 14) | monoclinic | 2.00 | 0.0123 | -5.326 | 4.21 |
| C2/m (No. 12) | monoclinic | 0.29 | 0.0193 | -1.514 | — |
| P21/c (No. 14) | monoclinic | 0.33 | 0.0221 | -1.512 | — |
| P21/c (No. 14) | monoclinic | 1.78 | 0.0222 | -5.316 | 3.84 |
| P21/c (No. 14) | monoclinic | 2.27 | 0.0523 | -5.286 | 4.01 |
| P21/c (No. 14) | monoclinic | 0.97 | 0.1098 | -5.228 | 3.36 |
| P21/c (No. 14) | monoclinic | — | — | — | 4.05 |
| P21/c (No. 14) | monoclinic | — | — | — | 4.18 |
Applications
Where Rb3FeO3 is used.
Frequently Asked Questions
Common questions about Rb3FeO3, answered from cross-validated data.
What is Rb3FeO3?
Rb3FeO3 is a thermodynamically stable semiconducting oxide compound investigated for its potential role in oxygen-evolution catalysis.
What is Rb3FeO3 used for?
What is the band gap of Rb3FeO3?
Is Rb3FeO3 a metal, semiconductor, or insulator?
Is Rb3FeO3 thermodynamically stable?
What is the crystal structure of Rb3FeO3?
What is the density of Rb3FeO3?
How many polymorphs of Rb3FeO3 are known?
What elements does Rb3FeO3 contain?
Where does the data for Rb3FeO3 come from?
How It Compares
Within the oxide oxygen-evolution catalysts class.
Unlike the transition-metal-heavy oxides such as LiCoO2 or LaMnO3, which are widely utilized in battery cathodes and complex electrocatalysis, Rb3FeO3 features a higher alkali-metal content that alters its electronic landscape. While BiFeO3 is often studied for its multiferroic properties, Rb3FeO3 is primarily categorized by its role within the oxygen-evolution catalyst family, offering a distinct chemical environment compared to the more conventional NiO or LiNiO2 systems.
Related Compounds
Other Oxide Oxygen-Evolution Catalysts 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)
- jarvis — Data from JARVIS (jarvis.nist.gov), NIST. Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020). (LicenseRef-US-Gov-PD)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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