Y2TiO5
Y2TiO5 is a thermodynamically stable, insulating oxide material used in the study of advanced ceramics.
About Y2TiO5
Y2TiO5 is a stable oxide compound that exhibits insulating electronic behavior. Its position on the convex hull indicates high thermodynamic stability, making it a robust candidate for applications requiring chemical and structural integrity under demanding conditions. The material is characterized by a wide band gap, which is a defining feature of its electronic structure.
As a member of the yttrium-titanium-oxygen system, this compound is of significant interest for researchers studying high-performance ceramics and dielectric materials. Its structural diversity, evidenced by multiple reported configurations, suggests a versatile framework that can be tailored for specialized technological needs.
Key Properties
Cross-validated computational properties for Y2TiO5, 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 Y2TiO5. 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 Y2TiO5, 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. |
|---|---|---|---|---|---|
| — | — | 3.45 | 0.0000 | -3.663 | — |
| Pnma (No. 62) | orthorhombic | 3.30 | 0.0000 | -3.701 | — |
| Pnma (No. 62) | orthorhombic | 3.28 | 0.0000 | -9.556 | 4.73 |
| — | — | 3.20 | 0.0953 | -3.567 | — |
| Pnma (No. 62) | orthorhombic | — | — | — | 4.85 |
| Pnma (No. 62) | orthorhombic | — | — | — | 4.60 |
| Pnma (No. 62) | orthorhombic | — | — | — | 4.72 |
Applications
Where Y2TiO5 is used.
Frequently Asked Questions
Common questions about Y2TiO5, answered from cross-validated data.
What is Y2TiO5?
Y2TiO5 is a thermodynamically stable, insulating oxide material used in the study of advanced ceramics.
What is Y2TiO5 used for?
What is the band gap of Y2TiO5?
Is Y2TiO5 a metal, semiconductor, or insulator?
Is Y2TiO5 thermodynamically stable?
What is the crystal structure of Y2TiO5?
How many polymorphs of Y2TiO5 are known?
What elements does Y2TiO5 contain?
Where does the data for Y2TiO5 come from?
How It Compares
As a stable oxide within the yttrium-titanium-oxygen landscape, Y2TiO5 serves as a fundamental building block for exploring complex ceramic phases. While it exists as a distinct, thermodynamically favored entity, it represents a key reference point for understanding the phase stability and insulating properties inherent to this specific chemical family.
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)
- 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)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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