Y3TaO7
Y3TaO7 is a stable, wide-band-gap insulating oxide utilized in advanced materials research.
About Y3TaO7
Y3TaO7 is a robust, thermodynamically stable oxide that functions as a wide-band-gap insulator. Its structural integrity is underscored by its presence on the convex hull, indicating a highly favorable energetic state that makes it a reliable candidate for demanding material environments.
Due to its insulating nature and structural stability, this compound is of significant interest for research into advanced dielectric and ceramic materials. Its ability to maintain a stable phase across various conditions positions it as a versatile component in high-performance material science applications.
Key Properties
Cross-validated computational properties for Y3TaO7, 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 Y3TaO7. 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 Y3TaO7, 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. |
|---|---|---|---|---|---|
| — | — | 3.54 | 0.0000 | -3.661 | — |
| C2221 (No. 20) | orthorhombic | 3.50 | 0.0000 | -9.829 | 6.35 |
| Cmcm (No. 63) | orthorhombic | 3.48 | 0.0000 | -3.696 | — |
| Cmcm (No. 63) | orthorhombic | 3.50 | 0.0024 | -9.827 | 6.41 |
| P1 (No. 1) | triclinic | 4.03 | 0.0764 | -9.752 | 6.31 |
| P1 (No. 1) | triclinic | 3.65 | 0.1197 | -9.709 | 6.00 |
| Cmme (No. 67) | orthorhombic | 2.05 | 0.2610 | -9.568 | 6.37 |
| C2221 (No. 20) | orthorhombic | — | — | — | 6.41 |
| P1 (No. 1) | triclinic | — | — | — | 6.15 |
| Cmcm (No. 63) | orthorhombic | — | — | — | 6.60 |
| P1 (No. 1) | triclinic | — | — | — | 6.38 |
| Cmcm (No. 63) | orthorhombic | — | — | — | 6.24 |
Synthesis Routes
Literature-extracted synthesis procedures targeting Y3TaO7.
Applications
Where Y3TaO7 is used.
Frequently Asked Questions
Common questions about Y3TaO7, answered from cross-validated data.
What is Y3TaO7?
Y3TaO7 is a stable, wide-band-gap insulating oxide utilized in advanced materials research.
What is Y3TaO7 used for?
What is the band gap of Y3TaO7?
Is Y3TaO7 a metal, semiconductor, or insulator?
Is Y3TaO7 thermodynamically stable?
What is the crystal structure of Y3TaO7?
What is the density of Y3TaO7?
How many polymorphs of Y3TaO7 are known?
How is Y3TaO7 synthesized?
What elements does Y3TaO7 contain?
Where does the data for Y3TaO7 come from?
How It Compares
As a thermodynamically stable oxide, Y3TaO7 represents a highly reliable material within the broader landscape of complex yttrium-tantalum-oxygen systems, offering predictable performance characteristics for specialized technological use.
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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