RbCuO
RbCuO is a thermodynamically stable, semiconducting ternary oxide belonging to the spinel-related class of catalytic materials.
About RbCuO
RbCuO is a semiconducting oxide that occupies a unique position within the broader family of spinel-related materials. Its thermodynamic stability on the convex hull suggests a robust structural framework, making it a subject of interest for researchers investigating complex ternary oxide systems. The material is characterized by a well-documented structural profile, supported by multiple entries across major materials databases.
As a member of the spinel oxide catalyst class, RbCuO leverages its electronic properties to facilitate chemical transformations. Its composition of rubidium, copper, and oxygen provides a distinct chemical environment compared to traditional binary oxides, offering potential pathways for tailored reactivity in catalytic applications.
Key Properties
Cross-validated computational properties for RbCuO, 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 RbCuO. 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 RbCuO, 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. |
|---|---|---|---|---|---|
| I4/mmm (No. 139) | tetragonal | 1.20 | 0.0000 | -1.137 | — |
| I4/mmm (No. 139) | tetragonal | 1.16 | 0.0000 | -4.531 | 4.19 |
| — | — | 0.00 | 0.0000 | -1.157 | — |
| I4/mmm (No. 139) | tetragonal | 1.20 | 0.0002 | -1.137 | — |
| I-4m2 (No. 119) | tetragonal | 1.08 | 0.0006 | -4.531 | 3.98 |
| — | — | 1.70 | 0.0018 | -1.156 | — |
| — | — | 1.70 | 0.0025 | -1.155 | — |
| — | — | 1.70 | 0.0026 | -1.155 | — |
| — | — | 1.49 | 0.0038 | -1.154 | — |
| I4/mmm (No. 139) | tetragonal | 1.29 | 0.0184 | -1.119 | — |
| — | — | 1.23 | 0.2439 | -0.914 | — |
| — | — | 0.00 | 0.3838 | -0.774 | — |
Applications
Where RbCuO is used.
Frequently Asked Questions
Common questions about RbCuO, answered from cross-validated data.
What is RbCuO?
RbCuO is a thermodynamically stable, semiconducting ternary oxide belonging to the spinel-related class of catalytic materials.
What is RbCuO used for?
What is the band gap of RbCuO?
Is RbCuO a metal, semiconductor, or insulator?
Is RbCuO thermodynamically stable?
What is the crystal structure of RbCuO?
How many polymorphs of RbCuO are known?
What elements does RbCuO contain?
Where does the data for RbCuO come from?
How It Compares
Within the spinel oxide catalysts class.
Unlike simpler binary oxides such as CuO or ZnO, RbCuO incorporates a large alkali metal cation into its lattice, which significantly alters its structural and electronic landscape compared to standard spinel structures like MgAl2O4 or perovskite-type oxides like LaMnO3. While many class members are primarily studied for their magnetic or dielectric properties, RbCuO stands out as a specialized ternary phase that bridges the gap between simple transition metal oxides and more complex multinary catalytic materials.
Related Compounds
Other Spinel Oxide Catalysts in the database.
Data sources & attribution
- 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)
- 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.
- 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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