Rb2Fe4O7
Rb2Fe4O7 is a metastable, semiconducting iron-based oxide currently being researched for its potential as a catalyst in oxygen-evolution reactions.
About Rb2Fe4O7
Rb2Fe4O7 is a complex iron-based oxide that functions as a semiconducting material. Its unique electronic structure and metastable nature make it an intriguing subject for researchers aiming to optimize catalytic pathways in electrochemical environments. The compound is primarily studied for its potential to facilitate the oxygen-evolution reaction, a critical process in sustainable energy storage and conversion technologies. By leveraging its specific iron-oxygen framework, scientists aim to overcome the kinetic hurdles often associated with water splitting and related oxidative processes.
Key Properties
Cross-validated computational properties for Rb2Fe4O7, 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 Rb2Fe4O7. 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 Rb2Fe4O7, 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. |
|---|---|---|---|---|---|
| — | — | 1.33 | 0.0000 | -1.651 | — |
| P-31m (No. 162) | trigonal | 1.72 | 0.0997 | -7.069 | 4.78 |
| P-31m (No. 162) | trigonal | 0.00 | 0.1564 | -1.371 | — |
| P-31m (No. 162) | trigonal | — | — | — | 5.44 |
| P-31m (No. 162) | trigonal | — | — | — | 4.78 |
| P-31m (No. 162) | trigonal | — | — | — | 5.55 |
Applications
Where Rb2Fe4O7 is used.
Frequently Asked Questions
Common questions about Rb2Fe4O7, answered from cross-validated data.
What is Rb2Fe4O7?
Rb2Fe4O7 is a metastable, semiconducting iron-based oxide currently being researched for its potential as a catalyst in oxygen-evolution reactions.
What is Rb2Fe4O7 used for?
What is the band gap of Rb2Fe4O7?
Is Rb2Fe4O7 a metal, semiconductor, or insulator?
Is Rb2Fe4O7 thermodynamically stable?
What is the crystal structure of Rb2Fe4O7?
What is the density of Rb2Fe4O7?
How many polymorphs of Rb2Fe4O7 are known?
What elements does Rb2Fe4O7 contain?
Where does the data for Rb2Fe4O7 come from?
How It Compares
Within the oxide oxygen-evolution catalysts class.
Within the diverse landscape of oxide oxygen-evolution catalysts, Rb2Fe4O7 occupies a specialized niche compared to more conventional, highly stable transition metal oxides like NiO or the layered lithium-based oxides such as LiCoO2 and LiNiO2. While many of its class members are characterized by high thermodynamic stability and well-established industrial roles, Rb2Fe4O7 represents a metastable alternative that offers distinct electronic properties for fundamental catalytic exploration.
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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