Lu2Ti2O7
Lu2Ti2O7 is a semiconducting lutetium titanium oxide that is considered synthetically accessible due to its favorable thermodynamic stability.
About Lu2Ti2O7
Lu2Ti2O7 is a complex oxide composed of lutetium, titanium, and oxygen. As a semiconducting material, it occupies a unique position in solid-state chemistry, characterized by its proximity to the thermodynamic stability hull, which suggests it is a viable target for experimental synthesis and structural investigation.
Its electronic properties and structural versatility make it a subject of interest for researchers exploring new functional oxides. With multiple reported structures across various databases, it represents a well-documented system that serves as a foundation for understanding the behavior of rare-earth titanates in diverse physical environments.
Key Properties
Cross-validated computational properties for Lu2Ti2O7, 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 Lu2Ti2O7. 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 Lu2Ti2O7, 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 | 2.52 | 0.0000 | -3.602 | — |
| Fd-3m (No. 227) | cubic | 2.51 | 0.0237 | -9.189 | 7.31 |
| — | — | 2.51 | 0.0311 | -3.574 | — |
| Fd-3m (No. 227) | cubic | — | — | — | 7.73 |
| Fd-3m (No. 227) | cubic | — | — | — | 7.50 |
| Fd-3m (No. 227) | cubic | — | — | — | 7.31 |
Synthesis Routes
Literature-extracted synthesis procedures targeting Lu2Ti2O7.
Applications
Where Lu2Ti2O7 is used.
Frequently Asked Questions
Common questions about Lu2Ti2O7, answered from cross-validated data.
What is Lu2Ti2O7?
Lu2Ti2O7 is a semiconducting lutetium titanium oxide that is considered synthetically accessible due to its favorable thermodynamic stability.
What is Lu2Ti2O7 used for?
What is the band gap of Lu2Ti2O7?
Is Lu2Ti2O7 a metal, semiconductor, or insulator?
Is Lu2Ti2O7 thermodynamically stable?
What is the crystal structure of Lu2Ti2O7?
How many polymorphs of Lu2Ti2O7 are known?
How is Lu2Ti2O7 synthesized?
What elements does Lu2Ti2O7 contain?
Where does the data for Lu2Ti2O7 come from?
How It Compares
As a member of the broader family of rare-earth titanates, Lu2Ti2O7 stands out for its specific electronic character and structural stability. It serves as a critical reference point for evaluating how the lanthanide contraction influences the physical properties of titanate-based materials, providing a baseline for comparing the performance of heavier rare-earth oxides in similar structural configurations.
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)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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