YTaO4
yttrium tantalate · YTO
Yttrium tantalate is a thermodynamically stable, wide-gap insulating oxide used in advanced technical applications.
About yttrium tantalate
Yttrium tantalate is a highly stable inorganic oxide that functions as a wide-gap insulator. Its robust structural framework and electronic properties make it a subject of significant interest for researchers investigating high-performance dielectric and optical materials. The compound exhibits notable thermodynamic stability, residing on the convex hull, which underscores its resilience under various processing conditions. With multiple reported structures, it demonstrates a versatile crystallographic profile that allows for precise tuning in material design. This adaptability is essential for its role in specialized technical applications where insulating behavior and chemical durability are paramount.
Key Properties
Cross-validated computational properties for yttrium tantalate, 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 YTaO4. 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 YTaO4, 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. |
|---|---|---|---|---|---|
| P2/c (No. 13) | monoclinic | 4.05 | 0.0000 | -3.522 | — |
| P2/c (No. 13) | monoclinic | 4.00 | 0.0000 | -10.069 | 7.52 |
| C2/c (No. 15) | monoclinic | 4.11 | 0.0041 | -10.065 | 7.52 |
| C2/c (No. 15) | monoclinic | 4.06 | 0.0050 | -3.517 | — |
| — | — | 4.08 | 0.0077 | -3.529 | — |
| — | — | 4.26 | 0.0149 | -3.521 | — |
| — | — | 4.68 | 0.1036 | -3.433 | — |
| P2/c (No. 13) | monoclinic | — | — | — | 7.54 |
| P2/c (No. 13) | monoclinic | — | — | — | 7.57 |
| P2/c (No. 13) | monoclinic | — | — | — | 7.44 |
| C2/c (No. 15) | monoclinic | — | — | — | 7.79 |
| P2/c (No. 13) | monoclinic | — | — | — | 7.56 |
Synthesis Routes
Literature-extracted synthesis procedures targeting YTaO4.
Applications
Where yttrium tantalate is used.
Frequently Asked Questions
Common questions about yttrium tantalate, answered from cross-validated data.
What is YTaO4?
Yttrium tantalate is a thermodynamically stable, wide-gap insulating oxide used in advanced technical applications.
What is YTaO4 used for?
What is the band gap of YTaO4?
Is YTaO4 a metal, semiconductor, or insulator?
Is YTaO4 thermodynamically stable?
What is the crystal structure of YTaO4?
How many polymorphs of YTaO4 are known?
How is YTaO4 synthesized?
What elements does YTaO4 contain?
Where does the data for YTaO4 come from?
How It Compares
As a standalone representative of its chemical class, yttrium tantalate serves as a benchmark for stability and insulating performance. Its ability to maintain structural integrity while providing a wide electronic gap positions it as a foundational material for future development in oxide-based electronics and optical systems.
Data sources & attribution
- 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)
- 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)
- 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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