Rb2Zr2O5
Rb2Zr2O5 is a metastable semiconducting oxide containing rubidium and zirconium that is primarily studied for its structural and electronic characteristics.
About Rb2Zr2O5
Rb2Zr2O5 is a complex oxide composed of rubidium, zirconium, and oxygen. As a semiconducting material, it represents a unique intersection of alkali metal chemistry and transition metal oxides, offering distinct electronic properties that are of interest for fundamental materials science studies.
Because it exists in a metastable state, this compound is a subject of ongoing investigation regarding its structural evolution and synthesis pathways. Its existence across multiple crystallographic databases highlights its importance as a specialized phase in the broader landscape of complex oxide materials.
Key Properties
Cross-validated computational properties for Rb2Zr2O5, 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 Rb2Zr2O5. 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 Rb2Zr2O5, 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. |
|---|---|---|---|---|---|
| — | — | 2.31 | 0.0892 | -2.867 | — |
| P4/mmm (No. 123) | tetragonal | 1.89 | 0.0910 | -2.933 | — |
| P4/mmm (No. 123) | tetragonal | 1.97 | 0.0911 | -7.880 | 4.63 |
| — | — | 0.00 | 1.4017 | -1.555 | — |
| P4/mmm (No. 123) | tetragonal | — | — | — | 4.78 |
| P4/mmm (No. 123) | tetragonal | — | — | — | 4.63 |
| P4/mmm (No. 123) | tetragonal | — | — | — | 4.93 |
Applications
Where Rb2Zr2O5 is used.
Frequently Asked Questions
Common questions about Rb2Zr2O5, answered from cross-validated data.
What is Rb2Zr2O5?
Rb2Zr2O5 is a metastable semiconducting oxide containing rubidium and zirconium that is primarily studied for its structural and electronic characteristics.
What is Rb2Zr2O5 used for?
What is the band gap of Rb2Zr2O5?
Is Rb2Zr2O5 a metal, semiconductor, or insulator?
Is Rb2Zr2O5 thermodynamically stable?
What is the crystal structure of Rb2Zr2O5?
How many polymorphs of Rb2Zr2O5 are known?
What elements does Rb2Zr2O5 contain?
Where does the data for Rb2Zr2O5 come from?
How It Compares
As a specialized oxide phase, Rb2Zr2O5 occupies a unique niche within complex inorganic materials. While it lacks direct structural siblings in this context, its metastable nature and semiconducting behavior distinguish it from more common, highly stable binary oxides, positioning it as a focus for researchers studying phase stability and electronic tuning in unconventional oxide systems.
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.
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