Rb3CuO2
Rb3CuO2 is a thermodynamically stable, semiconducting oxide compound used primarily in advanced materials research and catalytic studies.
About Rb3CuO2
Rb3CuO2 is a semiconducting oxide that occupies a stable position on the convex hull, indicating significant thermodynamic robustness. As a member of the broader class of oxide catalysts, it provides a unique structural framework that influences its electronic behavior and potential for surface-mediated reactions. Its stability makes it an intriguing candidate for fundamental studies in solid-state chemistry and materials design. The compound is primarily utilized in research contexts where its semiconducting nature can be leveraged for catalytic processes. By offering a distinct arrangement of copper and oxygen within a rubidium-rich lattice, it serves as a specialized material for exploring complex oxide interactions that are essential for developing next-generation catalytic surfaces.
Key Properties
Cross-validated computational properties for Rb3CuO2, 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 Rb3CuO2. 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 Rb3CuO2, 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. |
|---|---|---|---|---|---|
| — | — | 1.93 | 0.0000 | -1.174 | — |
| P21/c (No. 14) | monoclinic | 1.66 | 0.0000 | -1.218 | — |
| P21/c (No. 14) | monoclinic | 1.44 | 0.0000 | -4.061 | 4.12 |
| P21/c (No. 14) | monoclinic | 1.66 | 0.0001 | -1.217 | — |
| P21/c (No. 14) | monoclinic | — | — | — | 3.94 |
| P21/c (No. 14) | monoclinic | — | — | — | 4.08 |
| P21/c (No. 14) | monoclinic | — | — | — | 4.05 |
| P21/c (No. 14) | monoclinic | — | — | — | 4.09 |
Applications
Where Rb3CuO2 is used.
Frequently Asked Questions
Common questions about Rb3CuO2, answered from cross-validated data.
What is Rb3CuO2?
Rb3CuO2 is a thermodynamically stable, semiconducting oxide compound used primarily in advanced materials research and catalytic studies.
What is Rb3CuO2 used for?
What is the band gap of Rb3CuO2?
Is Rb3CuO2 a metal, semiconductor, or insulator?
Is Rb3CuO2 thermodynamically stable?
What is the crystal structure of Rb3CuO2?
How many polymorphs of Rb3CuO2 are known?
What elements does Rb3CuO2 contain?
Where does the data for Rb3CuO2 come from?
How It Compares
Within the spinel oxide catalysts class.
Within the diverse landscape of spinel-related and complex oxide catalysts, Rb3CuO2 distinguishes itself from simpler binary oxides like CuO or ZnO by its complex stoichiometry and distinct electronic character. While common spinel-structured materials such as MgAl2O4 or perovskite-type oxides like LaMnO3 are widely recognized for their structural versatility, Rb3CuO2 represents a more specialized phase that highlights the impact of alkali metal incorporation on the electronic properties of transition metal oxides.
Related Compounds
Other Spinel Oxide 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)
- jarvis — Data from JARVIS (jarvis.nist.gov), NIST. Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020). (LicenseRef-US-Gov-PD)
- materials_project — Data from the Materials Project (materialsproject.org). Cite: Jain et al., APL Materials 1, 011002 (2013). (CC-BY-4.0)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
- 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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