O3PbTi
Lead titanate · PbTiO3
Lead titanate is a stable, semiconducting perovskite oxide widely utilized in the manufacturing of high-performance electronic and piezoelectric devices.
About Lead titanate
Lead titanate is a prominent member of the perovskite oxide family, characterized by its robust thermodynamic stability. As a semiconducting material, it serves as a foundational building block for functional ceramics and electronic devices that rely on precise structural integrity.
Its significance stems from its versatile crystal structure, which has been extensively documented across multiple databases. This reliability makes it a preferred choice for applications requiring consistent material performance in demanding technological environments.
Key Properties
Cross-validated computational properties for Lead titanate, aggregated across 5 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 O3PbTi. 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 O3PbTi, 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. |
|---|---|---|---|---|---|
| P4mm (No. 99) | tetragonal | 1.81 | 0.0000 | -8.021 | 7.80 |
| I4/m (No. 87) | tetragonal | 2.32 | 0.0056 | -8.015 | 6.84 |
| Pm-3m (No. 221) | cubic | 1.58 | 0.0412 | -7.980 | 8.05 |
| R-3 (No. 148) | — | — | — | — | — |
| No. 0 | unknown | — | — | — | 0.86 |
| — | — | — | — | — | — |
| — | — | — | — | — | — |
| — | — | — | — | — | 6.06 |
Applications
Where Lead titanate is used.
Frequently Asked Questions
Common questions about Lead titanate, answered from cross-validated data.
What is O3PbTi?
Lead titanate is a stable, semiconducting perovskite oxide widely utilized in the manufacturing of high-performance electronic and piezoelectric devices.
What is O3PbTi used for?
What is the band gap of O3PbTi?
Is O3PbTi a metal, semiconductor, or insulator?
Is O3PbTi thermodynamically stable?
What is the crystal structure of O3PbTi?
What is the density of O3PbTi?
How many polymorphs of O3PbTi are known?
What elements does O3PbTi contain?
Where does the data for O3PbTi come from?
How It Compares
Within the perovskite oxides class.
Within the broad class of perovskite oxides, lead titanate distinguishes itself from rare-earth-based counterparts like LaMnO3 or LaCoO3 through its specific lead-based chemistry, which imparts unique ferroelectric and semiconducting characteristics. Unlike the insulating LaAlO3, lead titanate offers a distinct electronic profile that positions it closer to the functional utility of BaTiO3 in the development of sophisticated sensors and actuators.
Related Compounds
Other Perovskite Oxides in the database.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- nomad — Data from NOMAD. Cite: Draxl & Scheffler, J. Phys. Mater. 2, 036001 (2019).
- cod — Data from the Crystallography Open Database. Cite: Grazulis et al., Nucleic Acids Res. 40, D420 (2012).
- alexandria — Data from alexandria.
- omat24 — Data from OMat24 (Meta FAIR). Cite: Barroso-Luque et al., arXiv 2410.12771 (2024).
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