Rb2CoO3
Rb2CoO3 is a thermodynamically stable semiconducting oxide used in the study of oxygen-evolution catalysis.
About Rb2CoO3
Rb2CoO3 is a semiconducting oxide that sits on the convex hull, indicating significant thermodynamic stability. As a member of the oxide oxygen-evolution catalyst family, it is a subject of interest for researchers investigating efficient electrochemical water splitting and energy conversion processes.
The compound is characterized by its distinct electronic structure, which plays a critical role in its catalytic activity. Its presence in multiple structural databases highlights its importance as a model system for understanding how alkali-metal cobaltates function within complex catalytic environments.
Key Properties
Cross-validated computational properties for Rb2CoO3, 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 Rb2CoO3. 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 Rb2CoO3, 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. |
|---|---|---|---|---|---|
| Cmcm (No. 63) | orthorhombic | 0.95 | 0.0000 | -5.449 | 4.66 |
| — | — | 0.64 | 0.0000 | -1.395 | — |
| Cmcm (No. 63) | orthorhombic | 0.00 | 0.0000 | -1.426 | — |
| Cmcm (No. 63) | orthorhombic | 0.00 | 0.0001 | -1.426 | — |
| Cmc21 (No. 36) | orthorhombic | 0.47 | 0.0079 | -5.442 | 4.45 |
| Cm (No. 8) | monoclinic | 0.24 | 0.0101 | -5.439 | 4.44 |
| Amm2 (No. 38) | orthorhombic | 0.22 | 0.0133 | -5.436 | 4.39 |
| Cmcm (No. 63) | orthorhombic | 0.01 | 0.0168 | -1.410 | — |
| Cmce (No. 64) | orthorhombic | 0.49 | 0.0570 | -5.392 | 3.86 |
| P21/c (No. 14) | monoclinic | 0.47 | 0.0831 | -5.366 | 3.77 |
| Cm (No. 8) | monoclinic | — | — | — | 4.44 |
| Cmcm (No. 63) | orthorhombic | — | — | — | 4.62 |
Applications
Where Rb2CoO3 is used.
Frequently Asked Questions
Common questions about Rb2CoO3, answered from cross-validated data.
What is Rb2CoO3?
Rb2CoO3 is a thermodynamically stable semiconducting oxide used in the study of oxygen-evolution catalysis.
What is Rb2CoO3 used for?
What is the band gap of Rb2CoO3?
Is Rb2CoO3 a metal, semiconductor, or insulator?
Is Rb2CoO3 thermodynamically stable?
What is the crystal structure of Rb2CoO3?
What is the density of Rb2CoO3?
How many polymorphs of Rb2CoO3 are known?
What elements does Rb2CoO3 contain?
Where does the data for Rb2CoO3 come from?
How It Compares
Within the oxide oxygen-evolution catalysts class.
Unlike the widely utilized lithium-based oxides such as LiCoO2 or LiMn2O4, which are staples in battery technology, Rb2CoO3 offers a unique structural perspective due to the larger ionic radius of rubidium. While perovskite-structured materials like LaMnO3 or LaNiO3 are frequently studied for their high-performance catalytic surfaces, Rb2CoO3 provides a different coordination environment that expands the chemical space available for designing advanced oxygen-evolution catalysts.
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)
- 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)
- 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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