TiNb3O6
TiNb3O6 is a thermodynamically stable semiconducting oxide material composed of titanium, niobium, and oxygen.
About TiNb3O6
TiNb3O6 is a complex oxide composed of titanium, niobium, and oxygen. As a thermodynamically stable compound residing on the convex hull, it exhibits a robust structural framework that is highly favorable for solid-state applications.
This material functions as a semiconductor, making it a subject of interest for researchers investigating electronic and optoelectronic properties. Its existence across multiple reported structures suggests a versatile lattice capable of accommodating various physical environments.
Key Properties
Cross-validated computational properties for TiNb3O6, 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 TiNb3O6. 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 TiNb3O6, 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. |
|---|---|---|---|---|---|
| — | — | 0.59 | 0.0000 | -2.724 | — |
| R-3 (No. 148) | trigonal | 0.52 | 0.0000 | -2.664 | — |
| R-3 (No. 148) | trigonal | 0.52 | 0.0000 | -9.692 | 5.27 |
| R-3 (No. 148) | trigonal | — | — | — | 5.35 |
| R-3 (No. 148) | trigonal | — | — | — | 5.39 |
| R-3 (No. 148) | trigonal | — | — | — | 5.27 |
| R-3 (No. 148) | trigonal | — | — | — | 5.20 |
Applications
Where TiNb3O6 is used.
Frequently Asked Questions
Common questions about TiNb3O6, answered from cross-validated data.
What is TiNb3O6?
TiNb3O6 is a thermodynamically stable semiconducting oxide material composed of titanium, niobium, and oxygen.
What is TiNb3O6 used for?
What is the band gap of TiNb3O6?
Is TiNb3O6 a metal, semiconductor, or insulator?
Is TiNb3O6 thermodynamically stable?
What is the crystal structure of TiNb3O6?
How many polymorphs of TiNb3O6 are known?
What elements does TiNb3O6 contain?
Where does the data for TiNb3O6 come from?
How It Compares
As a distinct oxide phase, TiNb3O6 represents a stable member of the broader family of mixed-metal niobates. While it stands as a unique structural entity, its semiconducting nature positions it alongside other complex transition metal oxides that are currently being evaluated for their potential in high-performance electronic devices.
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)
- 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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