Rb2Cr2O7
Rubidium dichromate
Rubidium dichromate is a thermodynamically stable, semiconducting oxide used in research related to catalytic materials.
About Rubidium dichromate
Rubidium dichromate is a semiconducting compound that maintains high thermodynamic stability as a member of the spinel oxide catalyst family. Its structural integrity makes it a subject of interest for researchers investigating complex oxide behavior and electronic transitions in catalytic environments. The material is characterized by its presence on the convex hull, indicating a robust thermodynamic state that supports its utility in various chemical processes. With multiple reported structures, it serves as a valuable reference point for understanding how rubidium-based oxides function within broader catalytic frameworks.
Key Properties
Cross-validated computational properties for Rubidium dichromate, 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 Rb2Cr2O7. 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 Rb2Cr2O7, 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. |
|---|---|---|---|---|---|
| — | — | 2.86 | 0.0000 | -1.893 | — |
| C2/c (No. 15) | monoclinic | 2.77 | 0.0000 | -7.017 | 3.31 |
| P-1 (No. 2) | triclinic | 2.52 | 0.0000 | -2.102 | — |
| P21/c (No. 14) | monoclinic | 2.63 | 0.0012 | -7.016 | 3.24 |
| P-1 (No. 2) | triclinic | 2.70 | 0.0038 | -7.013 | 3.01 |
| P-1 (No. 2) | triclinic | 2.72 | 0.0045 | -7.013 | 3.33 |
| — | — | 2.75 | 0.0050 | -1.887 | — |
| P-1 (No. 2) | triclinic | — | — | — | 3.30 |
| P21/c (No. 14) | monoclinic | — | — | — | 3.21 |
| P-1 (No. 2) | triclinic | — | — | — | 3.11 |
| C2/c (No. 15) | monoclinic | — | — | — | 3.22 |
| C2/c (No. 15) | monoclinic | — | — | — | 3.30 |
Applications
Where Rubidium dichromate is used.
Frequently Asked Questions
Common questions about Rubidium dichromate, answered from cross-validated data.
What is Rb2Cr2O7?
Rubidium dichromate is a thermodynamically stable, semiconducting oxide used in research related to catalytic materials.
What is Rb2Cr2O7 used for?
What is the band gap of Rb2Cr2O7?
Is Rb2Cr2O7 a metal, semiconductor, or insulator?
Is Rb2Cr2O7 thermodynamically stable?
What is the crystal structure of Rb2Cr2O7?
How many polymorphs of Rb2Cr2O7 are known?
What elements does Rb2Cr2O7 contain?
Where does the data for Rb2Cr2O7 come from?
How It Compares
Within the spinel oxide catalysts class.
Unlike the more common binary oxides in this class such as CuO, NiO, or ZnO, Rb2Cr2O7 exhibits a more complex stoichiometry that influences its electronic and structural landscape. While simple oxides like Al2O3 are often utilized for their insulating properties or structural support, this dichromate offers a distinct semiconducting profile that differentiates it from the typical transition metal spinel structures like MgAl2O4 or the perovskite-like oxides such as LaMnO3.
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)
- 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)
- cod — Data from the Crystallography Open Database (crystallography.net/cod/). Cite: Grazulis et al., J. Appl. Cryst. 42, 726 (2009). (CC0-1.0)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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