TiO3
TiO3 has a DFT band gap of 0.26–0.89 eV across 227 reported structures in 31 space groups. Cross-validated across 2 computational databases.
Key Properties
Cross-validated computational properties for TiO3, 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 TiO3. Tight agreement means computed properties can be trusted without re-running calculations.
Only 1 independent DFT source (oqmd) reports a hull energy for TiO3, so cross-source agreement can't be assessed yet.
Reported Structures
Lowest-energy structures reported for TiO3, 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. |
|---|---|---|---|---|---|
| — | — | 0.26 | 0.3226 | -2.109 | — |
| — | — | 0.89 | 0.3799 | -2.052 | — |
| — | — | 0.00 | 0.4271 | -2.005 | — |
| — | — | 0.45 | 0.5722 | -1.860 | — |
| — | — | 0.00 | 0.6395 | -1.792 | — |
| — | — | 0.00 | 0.6495 | -1.783 | — |
| — | — | 0.00 | 0.6846 | -1.747 | — |
| — | — | 0.00 | 0.6853 | -1.747 | — |
| — | — | 0.00 | 0.6922 | -1.740 | — |
| — | — | 0.00 | 0.6951 | -1.737 | — |
| — | — | 0.00 | 1.1163 | -1.316 | — |
| — | — | 0.00 | 1.1564 | -1.276 | — |
Synthesis Routes
Literature-extracted synthesis procedures targeting TiO3.
Patent Landscape
4 patents reference TiO3 or close compositional variants.
| Patent | Title | Assignee | Granted |
|---|---|---|---|
| 6146907 | Method of forming a dielectric thin film having low loss composition of Ba.sub.x Sr.sub.y Ca.sub.1-x-y TiO.sub | — | — |
| 5629229 | Metalorganic chemical vapor deposition of (Ba.sub.1-x Sr.sub.x)RuO.sub.3 /(Ba.sub.1-x Sr.sub.x)TIO.sub.3 /(Ba. | — | — |
| 5717234 | Metalorganic chemical vapor deposition of (ba.sub.1-x Sr.sub.x)RuO.sub.3 /Ba.sub.1-x Sr.sub.x)TiO.sub.3 /(Ba.s | — | — |
| 4677083 | Method for manufacturing dielectric fine powder of Ba.sub.1-x Sr.sub.x TiO.sub.3 | — | — |
Frequently Asked Questions
Common questions about TiO3, answered from cross-validated data.
What is the band gap of TiO3?
TiO3 has a DFT-computed band gap of 0.26–0.89 eV across 227 reported structures. Standard DFT underestimates band gaps, so the measured gap is typically larger.
Is TiO3 a metal, semiconductor, or insulator?
Is TiO3 thermodynamically stable?
How many polymorphs of TiO3 are known?
How is TiO3 synthesized?
What elements does TiO3 contain?
Where does the data for TiO3 come from?
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)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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