Rb3TaO8
Rb3TaO8 is a semiconducting rubidium tantalate oxide that is considered a promising candidate for synthesis due to its favorable thermodynamic stability.
About Rb3TaO8
Rb3TaO8 is a complex oxide containing rubidium and tantalum. As a semiconducting material, it represents a unique intersection of alkali metal chemistry and transition metal oxides, offering potential for specialized electronic applications.
Its status as a near-hull stable phase suggests that it is a viable candidate for experimental synthesis. The existence of multiple reported structures highlights its structural flexibility and the interest it generates within the materials science community.
Key Properties
Cross-validated computational properties for Rb3TaO8, 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 Rb3TaO8. 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 Rb3TaO8, 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. |
|---|---|---|---|---|---|
| I-42m (No. 121) | tetragonal | 3.03 | 0.0011 | -6.282 | 4.67 |
| — | — | 3.30 | 0.0520 | -1.702 | — |
| I-42m (No. 121) | tetragonal | 3.26 | 0.0792 | -1.605 | — |
| I-42m (No. 121) | tetragonal | — | — | — | 4.67 |
| I-42m (No. 121) | tetragonal | — | — | — | 4.48 |
| I-42m (No. 121) | tetragonal | — | — | — | 4.60 |
| I-42m (No. 121) | tetragonal | — | — | — | 4.39 |
Applications
Where Rb3TaO8 is used.
Frequently Asked Questions
Common questions about Rb3TaO8, answered from cross-validated data.
What is Rb3TaO8?
Rb3TaO8 is a semiconducting rubidium tantalate oxide that is considered a promising candidate for synthesis due to its favorable thermodynamic stability.
What is Rb3TaO8 used for?
What is the band gap of Rb3TaO8?
Is Rb3TaO8 a metal, semiconductor, or insulator?
Is Rb3TaO8 thermodynamically stable?
What is the crystal structure of Rb3TaO8?
What is the density of Rb3TaO8?
How many polymorphs of Rb3TaO8 are known?
What elements does Rb3TaO8 contain?
Where does the data for Rb3TaO8 come from?
How It Compares
As a distinct oxide within the broader landscape of rubidium-based ternary compounds, Rb3TaO8 serves as a notable example of how tantalum-oxygen coordination environments can be stabilized by large alkali metal cations. It occupies a specific niche in the study of complex oxides where structural stability is finely balanced, providing a reference point for researchers investigating the synthesis and electronic properties of similar alkali tantalate systems.
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)
- 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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