BaTiO3
Barium titanate · BTO
Barium titanate is a stable, semiconducting perovskite oxide widely used in the electronics industry for its functional properties.
About Barium titanate
Barium titanate is a cornerstone material within the perovskite oxide family, recognized for its exceptional thermodynamic stability. As a semiconducting oxide, it serves as a fundamental building block in modern materials science, supported by an extensive body of structural research and diverse experimental configurations. Its ability to maintain structural integrity makes it a reliable choice for high-performance electronic applications. The material is highly valued for its versatility in device integration, where its electronic character can be leveraged to meet specific functional requirements. Its prevalence in structural databases underscores its importance as a benchmark for stable perovskite systems.
Key Properties
Cross-validated computational properties for Barium titanate, 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 BaTiO3. 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 BaTiO3, 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. |
|---|---|---|---|---|---|
| R3m (No. 160) | trigonal | 2.33 | 0.0000 | -3.371 | — |
| Amm2 (No. 38) | orthorhombic | 2.29 | 0.0000 | -8.424 | 5.91 |
| — | — | 1.68 | 0.0000 | -3.288 | — |
| R3m (No. 160) | trigonal | 2.55 | 0.0000 | -8.424 | 5.90 |
| — | — | 1.77 | 0.0004 | -3.287 | — |
| — | — | 2.21 | 0.0009 | -3.287 | — |
| C2221 (No. 20) | orthorhombic | 2.08 | 0.0013 | -8.423 | 5.77 |
| P4mm (No. 99) | tetragonal | 1.72 | 0.0020 | -8.422 | 5.93 |
| — | — | 1.95 | 0.0021 | -3.285 | — |
| — | — | 1.94 | 0.0022 | -3.285 | — |
| P63/mmc (No. 194) | hexagonal | 1.73 | 0.0026 | -8.421 | 5.80 |
| — | — | 1.69 | 0.0036 | -3.284 | — |
Synthesis Routes
Literature-extracted synthesis procedures targeting BaTiO3.
Applications
Where Barium titanate is used.
Patent Landscape
18 patents reference BaTiO3 or close compositional variants.
| Patent | Title | Assignee | Granted |
|---|---|---|---|
| 7985995 | Zr-substituted BaTiO3 films | — | — |
| 8323988 | Zr-substituted BaTiO3 films | — | — |
| 9773967 | Processing method for grain-oriented lead-free piezoelectric Na0.5Bi0.5TiO3—BaTiO3 ceramics exhibiting giant p | — | — |
| 5030386 | BaTiO.sub.3 ceramic temperature sensor with improved positive temperature coefficient of resistance | — | — |
| 4863883 | Doped BaTiO.sub.3 based compositions | — | — |
| 3969252 | Dielectric ceramic compositions of BaTiO.sub.3 -BaZrO.sub.3 -CaTiO.sub.3 system | — | — |
| 4219866 | Ceramic capacitor having a dielectric of (Pb,La) (Zr,Ti)O.sub.3 and BaTiO.sub.3 | — | — |
| 4503482 | Ceramic dielectric basis on bismuth-containing BaTiO.sub.3 | — | — |
| 5258338 | Fine grained BaTiO.sub.3 powder mixture and method for making | — | — |
| 8772050 | Zr-substituted BaTiO3 films | — | — |
Frequently Asked Questions
Common questions about Barium titanate, answered from cross-validated data.
What is BaTiO3?
Barium titanate is a stable, semiconducting perovskite oxide widely used in the electronics industry for its functional properties.
What is BaTiO3 used for?
What is the band gap of BaTiO3?
Is BaTiO3 a metal, semiconductor, or insulator?
Is BaTiO3 thermodynamically stable?
What is the crystal structure of BaTiO3?
What is the density of BaTiO3?
How many polymorphs of BaTiO3 are known?
How is BaTiO3 synthesized?
What elements does BaTiO3 contain?
Where does the data for BaTiO3 come from?
How It Compares
Within the perovskite oxides class.
Within the diverse landscape of perovskite oxides, Barium titanate stands out for its robust thermodynamic stability compared to more complex or sensitive members like LaNiO3 or BiFeO3. While many perovskites in this class are explored for their magnetic or catalytic properties, Barium titanate is primarily distinguished by its widespread adoption in dielectric and piezoelectric technologies, positioning it as a more industrially mature candidate than many of its lanthanum-based counterparts.
Related Compounds
Other Perovskite Oxides in the database.
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)
- materials_project — Data from the Materials Project (materialsproject.org). Cite: Jain et al., APL Materials 1, 011002 (2013). (CC-BY-4.0)
- 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)
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