RbCrO2
RbCrO2 is a thermodynamically stable semiconducting oxide that serves as a specialized material for catalytic research.
About RbCrO2
RbCrO2 is a thermodynamically stable oxide that occupies a unique position within the broader family of spinel-related materials. Its semiconducting electronic character makes it an intriguing candidate for specialized catalytic applications where charge transport and surface reactivity are critical. The existence of multiple reported structures highlights its structural versatility and potential for phase-dependent performance in chemical processes. As a stable member of the oxide class, it offers a robust framework for investigating transition metal-based catalysis. Its ability to maintain structural integrity under various conditions makes it a subject of interest for researchers looking to optimize surface-active materials for industrial or laboratory-scale reactions.
Key Properties
Cross-validated computational properties for RbCrO2, 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 RbCrO2. 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 RbCrO2, 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. |
|---|---|---|---|---|---|
| R-3m (No. 166) | trigonal | 2.90 | 0.0000 | -7.132 | 5.39 |
| — | — | 2.88 | 0.0000 | -2.052 | — |
| R-3m (No. 166) | trigonal | 1.06 | 0.0000 | -1.885 | — |
| — | — | 2.72 | 0.0021 | -2.050 | — |
| — | — | 0.00 | 0.2327 | -1.819 | — |
| R-3m (No. 166) | trigonal | 0.00 | 0.3228 | -1.562 | — |
| — | — | 0.37 | 1.0122 | -1.040 | — |
| R-3m (No. 166) | trigonal | — | — | — | 5.58 |
| R-3m (No. 166) | trigonal | — | — | — | 5.12 |
| R-3m (No. 166) | trigonal | — | — | — | 5.39 |
Applications
Where RbCrO2 is used.
Frequently Asked Questions
Common questions about RbCrO2, answered from cross-validated data.
What is RbCrO2?
RbCrO2 is a thermodynamically stable semiconducting oxide that serves as a specialized material for catalytic research.
What is RbCrO2 used for?
What is the band gap of RbCrO2?
Is RbCrO2 a metal, semiconductor, or insulator?
Is RbCrO2 thermodynamically stable?
What is the crystal structure of RbCrO2?
What is the density of RbCrO2?
How many polymorphs of RbCrO2 are known?
What elements does RbCrO2 contain?
Where does the data for RbCrO2 come from?
How It Compares
Within the spinel oxide catalysts class.
While many members of the spinel oxide class, such as MgAl2O4, are widely recognized for their insulating properties and structural robustness, RbCrO2 distinguishes itself through its specific semiconducting behavior. Unlike the simple binary oxides like NiO or ZnO, which are frequently utilized for their well-understood electronic properties, RbCrO2 provides a more complex chemical environment that can be leveraged for more nuanced catalytic pathways compared to the more common perovskite-structured oxides like LaMnO3 or LaAlO3.
Related Compounds
Other Spinel Oxide 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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