Y2Ti2O7
Yttrium titanate · YTO
Yttrium titanate is a semiconducting crystalline oxide that is thermodynamically stable enough to be synthesized for use in advanced materials science research.
About Yttrium titanate
Yttrium titanate is a complex oxide characterized by its semiconducting electronic nature. Its structural framework, often associated with the pyrochlore family, provides a stable platform for investigating defect chemistry and ion transport properties in solid-state systems. The compound is recognized as being near the thermodynamic hull, indicating that it is a viable candidate for experimental synthesis and practical material development. Its ability to accommodate various dopants makes it an interesting subject for research into functional ceramics and specialized electronic components.
Key Properties
Cross-validated computational properties for Yttrium titanate, 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 Y2Ti2O7. 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 Y2Ti2O7, 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. |
|---|---|---|---|---|---|
| Fd-3m (No. 227) | cubic | 2.76 | 0.0000 | -3.597 | — |
| — | — | 2.77 | 0.0044 | -3.544 | — |
| Fd-3m (No. 227) | cubic | 2.72 | 0.0109 | -9.513 | 4.97 |
| C2/m (No. 12) | monoclinic | 2.71 | 0.0429 | -9.481 | 4.78 |
| P1 (No. 1) | triclinic | 2.58 | 0.1463 | -9.377 | 4.40 |
| P2 (No. 3) | monoclinic | 2.86 | 0.1620 | -9.362 | 4.42 |
| — | — | 0.00 | 0.5593 | -2.989 | — |
| Fd-3m (No. 227) | cubic | — | — | — | 4.95 |
| Fd-3m (No. 227) | cubic | — | — | — | 4.96 |
| Fd-3m (No. 227) | cubic | — | — | — | 5.12 |
| Fd-3m (No. 227) | cubic | — | — | — | 4.97 |
| Fd-3m (No. 227) | cubic | — | — | — | 4.97 |
Synthesis Routes
Literature-extracted synthesis procedures targeting Y2Ti2O7.
Applications
Where Yttrium titanate is used.
Frequently Asked Questions
Common questions about Yttrium titanate, answered from cross-validated data.
What is Y2Ti2O7?
Yttrium titanate is a semiconducting crystalline oxide that is thermodynamically stable enough to be synthesized for use in advanced materials science research.
What is Y2Ti2O7 used for?
What is the band gap of Y2Ti2O7?
Is Y2Ti2O7 a metal, semiconductor, or insulator?
Is Y2Ti2O7 thermodynamically stable?
What is the crystal structure of Y2Ti2O7?
How many polymorphs of Y2Ti2O7 are known?
How is Y2Ti2O7 synthesized?
What elements does Y2Ti2O7 contain?
Where does the data for Y2Ti2O7 come from?
How It Compares
As a member of the rare-earth titanate family, this compound serves as a critical reference point for understanding how the substitution of yttrium influences the structural stability and semiconducting behavior of complex oxides in this class.
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)
- 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)
- 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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