RbTaO3
RbTaO3 is a stable, wide-band-gap insulating oxide compound used in materials research.
About RbTaO3
RbTaO3 is a robust, thermodynamically stable oxide that functions as a wide-band-gap insulator. Its structural integrity is well-documented, with numerous configurations identified across materials databases, highlighting its significance in fundamental solid-state research.
As an insulating material, it is primarily investigated for its electronic properties and potential utility in specialized dielectric or optical applications. Its stability on the convex hull makes it a reliable subject for studying phase transitions and structural evolution in complex ternary oxide systems.
Key Properties
Cross-validated computational properties for RbTaO3, 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 RbTaO3. 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 RbTaO3, 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. |
|---|---|---|---|---|---|
| — | — | 3.69 | 0.0000 | -2.872 | — |
| C2/m (No. 12) | monoclinic | 3.54 | 0.0000 | -8.571 | 6.25 |
| R3m (No. 160) | trigonal | 2.39 | 0.0000 | -2.836 | — |
| Pm-3m (No. 221) | cubic | 2.13 | 0.0007 | -2.836 | — |
| — | — | 4.62 | 0.0035 | -2.869 | — |
| C2/m (No. 12) | monoclinic | 3.60 | 0.0091 | -2.827 | — |
| P-1 (No. 2) | triclinic | 4.67 | 0.0102 | -8.560 | 5.94 |
| P-1 (No. 2) | triclinic | 4.15 | 0.0221 | -2.814 | — |
| — | — | 2.23 | 0.0482 | -2.824 | — |
| — | — | 2.26 | 0.0506 | -2.822 | — |
| — | — | 2.22 | 0.0514 | -2.821 | — |
| — | — | 2.19 | 0.0515 | -2.821 | — |
Synthesis Routes
Literature-extracted synthesis procedures targeting RbTaO3.
Applications
Where RbTaO3 is used.
Frequently Asked Questions
Common questions about RbTaO3, answered from cross-validated data.
What is RbTaO3?
RbTaO3 is a stable, wide-band-gap insulating oxide compound used in materials research.
What is RbTaO3 used for?
What is the band gap of RbTaO3?
Is RbTaO3 a metal, semiconductor, or insulator?
Is RbTaO3 thermodynamically stable?
What is the crystal structure of RbTaO3?
What is the density of RbTaO3?
How many polymorphs of RbTaO3 are known?
How is RbTaO3 synthesized?
What elements does RbTaO3 contain?
Where does the data for RbTaO3 come from?
How It Compares
As a distinct ternary oxide, RbTaO3 represents a stable configuration within the broader family of alkali metal tantalates, serving as a foundational reference point for researchers exploring the insulating characteristics of this structural class.
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)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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