Rb2ZrO3
Rb2ZrO3 is a stable, wide-gap insulating oxide containing rubidium and zirconium that is primarily of interest for fundamental materials research.
About Rb2ZrO3
Rb2ZrO3 is a thermodynamically stable inorganic compound composed of rubidium, zirconium, and oxygen. As a wide-gap insulating material, it maintains a robust electronic structure that makes it a subject of interest for fundamental solid-state research and potential dielectric applications. Its position on the convex hull signifies high stability, ensuring structural integrity under standard conditions. The compound has been characterized across multiple databases, reflecting significant interest in its crystallographic arrangements. It serves as a specialized oxide in the broader field of complex ceramic materials where insulating properties are required for high-performance electronic or structural components.
Key Properties
Cross-validated computational properties for Rb2ZrO3, 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 Rb2ZrO3. 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 Rb2ZrO3, 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. |
|---|---|---|---|---|---|
| Pnma (No. 62) | orthorhombic | 4.28 | 0.0000 | -6.976 | 4.39 |
| — | — | 4.00 | 0.0000 | -2.618 | — |
| Cmc21 (No. 36) | orthorhombic | 3.92 | 0.0000 | -2.684 | — |
| Cmc21 (No. 36) | orthorhombic | 3.54 | 0.0002 | -6.976 | 4.39 |
| — | — | 0.00 | 0.0018 | -2.616 | — |
| Cc (No. 9) | monoclinic | 3.14 | 0.0275 | -6.949 | 3.96 |
| Cc (No. 9) | monoclinic | 3.48 | 0.0413 | -2.642 | — |
| Cmce (No. 64) | orthorhombic | 3.28 | 0.0588 | -6.917 | 3.67 |
| — | — | 1.60 | 0.4620 | -2.156 | — |
| Pnma (No. 62) | orthorhombic | — | — | — | 4.45 |
| Pnma (No. 62) | orthorhombic | — | — | — | 4.31 |
| Cc (No. 9) | monoclinic | — | — | — | 4.07 |
Applications
Where Rb2ZrO3 is used.
Frequently Asked Questions
Common questions about Rb2ZrO3, answered from cross-validated data.
What is Rb2ZrO3?
Rb2ZrO3 is a stable, wide-gap insulating oxide containing rubidium and zirconium that is primarily of interest for fundamental materials research.
What is Rb2ZrO3 used for?
What is the band gap of Rb2ZrO3?
Is Rb2ZrO3 a metal, semiconductor, or insulator?
Is Rb2ZrO3 thermodynamically stable?
What is the crystal structure of Rb2ZrO3?
What is the density of Rb2ZrO3?
How many polymorphs of Rb2ZrO3 are known?
What elements does Rb2ZrO3 contain?
Where does the data for Rb2ZrO3 come from?
Related Research
How It Compares
As a distinct oxide within the landscape of complex ternary systems, Rb2ZrO3 represents a stable stoichiometry that highlights the influence of alkali metals on zirconium-based frameworks. While many similar oxides are explored for their catalytic or ionic transport properties, this compound is primarily recognized for its insulating character and thermodynamic resilience, setting it apart as a stable building block for further materials discovery.
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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