CeTi2O6
CeTi2O6 is a semiconducting cerium titanium oxide that is theoretically stable enough to be synthesized for research and industrial applications.
About CeTi2O6
CeTi2O6 is a semiconducting oxide composed of cerium, titanium, and oxygen. Its electronic properties make it a compelling candidate for specialized functional materials where controlled charge transport is required.
As a near-hull compound, it is considered a prime candidate for experimental synthesis. Its structural diversity, evidenced by multiple reported configurations, suggests a complex landscape that researchers can leverage for material design.
Key Properties
Cross-validated computational properties for CeTi2O6, aggregated across 2 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 CeTi2O6. 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 CeTi2O6, 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. |
|---|---|---|---|---|---|
| C2/m (No. 12) | monoclinic | 2.24 | 0.0087 | -9.352 | 4.92 |
| C2/m (No. 12) | monoclinic | 2.19 | 0.0192 | -3.385 | — |
| C2/c (No. 15) | monoclinic | 1.50 | 0.0536 | -9.307 | 5.05 |
| C2/c (No. 15) | monoclinic | — | — | — | 4.99 |
| C2/m (No. 12) | monoclinic | — | — | — | 5.03 |
| C2/m (No. 12) | monoclinic | — | — | — | 4.89 |
| C2/m (No. 12) | monoclinic | — | — | — | 4.79 |
| C2/c (No. 15) | monoclinic | — | — | — | 5.30 |
| C2/c (No. 15) | monoclinic | — | — | — | 5.15 |
| C2/c (No. 15) | monoclinic | — | — | — | 5.05 |
Synthesis Routes
Literature-extracted synthesis procedures targeting CeTi2O6.
Applications
Where CeTi2O6 is used.
Patent Landscape
1 patent reference CeTi2O6 or close compositional variants.
| Patent | Title | Assignee | Granted |
|---|---|---|---|
| 7678413 | Monoclinic CeTi2O6 thin film and sol-gel process for the preparation thereof | — | — |
Frequently Asked Questions
Common questions about CeTi2O6, answered from cross-validated data.
What is CeTi2O6?
CeTi2O6 is a semiconducting cerium titanium oxide that is theoretically stable enough to be synthesized for research and industrial applications.
What is CeTi2O6 used for?
What is the band gap of CeTi2O6?
Is CeTi2O6 a metal, semiconductor, or insulator?
Is CeTi2O6 thermodynamically stable?
What is the crystal structure of CeTi2O6?
What is the density of CeTi2O6?
How many polymorphs of CeTi2O6 are known?
How is CeTi2O6 synthesized?
What elements does CeTi2O6 contain?
Where does the data for CeTi2O6 come from?
How It Compares
As a unique oxide in its compositional space, CeTi2O6 serves as a structural bridge between simple binary oxides and more complex ternary systems. It represents a distinct stoichiometry that offers a balance between thermodynamic accessibility and functional semiconducting behavior.
Data sources & attribution
- 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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