Ti2O3
Titanium(III) oxide · Ditanium trioxide
Titanium(III) oxide is a stable, semiconducting inorganic compound widely studied for its distinct electronic properties.
About Titanium(III) oxide
Titanium(III) oxide is a robust inorganic compound that sits firmly on the thermodynamic convex hull, indicating high stability. As a semiconducting material, it serves as a critical subject for understanding electron transport and phase transitions in transition metal oxides.
With extensive structural data available across multiple databases, this compound is a well-characterized member of the titanium-oxygen system. Its unique electronic nature makes it a valuable candidate for exploring fundamental solid-state physics and potential applications in advanced electronic devices.
Key Properties
Cross-validated computational properties for Titanium(III) oxide, 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 Ti2O3. 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 Ti2O3, 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. |
|---|---|---|---|---|---|
| Pnma (No. 62) | orthorhombic | 0.15 | 0.0000 | -3.133 | — |
| — | — | 0.00 | 0.0000 | -3.122 | — |
| R-3c (No. 167) | trigonal | 0.00 | 0.0000 | -9.430 | 4.60 |
| — | — | 0.00 | 0.0001 | -3.122 | — |
| — | — | 0.00 | 0.0003 | -3.122 | — |
| — | — | — | 0.0003 | -3.122 | — |
| R-3c (No. 167) | trigonal | 0.00 | 0.0008 | -3.132 | — |
| Pnma (No. 62) | orthorhombic | 0.12 | 0.0015 | -9.429 | 5.28 |
| P21/m (No. 11) | monoclinic | 0.00 | 0.0476 | -9.383 | 4.78 |
| — | — | 0.00 | 0.0567 | -3.065 | — |
| — | — | 0.00 | 0.0589 | -3.063 | — |
| P-31c (No. 163) | trigonal | 0.00 | 0.0846 | -9.346 | 4.38 |
Applications
Where Titanium(III) oxide is used.
Patent Landscape
2 patents reference Ti2O3 or close compositional variants.
| Patent | Title | Assignee | Granted |
|---|---|---|---|
| 6599636 | &agr;-Al2O3 and Ti2O3 protective coatings on aluminide substrates | — | — |
| 6933053 | Alpha Al2O3 and Ti2O3 protective coatings on aluminide substrates | — | — |
Frequently Asked Questions
Common questions about Titanium(III) oxide, answered from cross-validated data.
What is Ti2O3?
Titanium(III) oxide is a stable, semiconducting inorganic compound widely studied for its distinct electronic properties.
What is Ti2O3 used for?
What is the band gap of Ti2O3?
Is Ti2O3 a metal, semiconductor, or insulator?
Is Ti2O3 thermodynamically stable?
What is the crystal structure of Ti2O3?
What is the density of Ti2O3?
How many polymorphs of Ti2O3 are known?
What elements does Ti2O3 contain?
Where does the data for Ti2O3 come from?
How It Compares
As a primary oxide of titanium, this compound represents a distinct oxidation state compared to the more common dioxide form, providing a unique platform for studying the influence of metal-metal bonding on electronic behavior within the titanium oxide family.
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)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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