CaTiO3
Perovskite · Calcium titanate
Calcium titanate is a thermodynamically stable, insulating oxide that defines the structural characteristics of the perovskite mineral group.
About Perovskite
Calcium titanate is a quintessential perovskite oxide that serves as the namesake for the entire structural class. It is characterized by its robust thermodynamic stability and insulating electronic nature, making it a foundational material in solid-state chemistry research. Its structural versatility is evidenced by the numerous reported configurations found across major materials databases. Because of its structural integrity and chemical resilience, it remains a primary subject for studying phase transitions and crystal chemistry in oxide systems. It is frequently utilized as a substrate or a precursor in the synthesis of complex functional ceramics and electronic components.
Key Properties
Cross-validated computational properties for Perovskite, 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 CaTiO3. 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 CaTiO3, 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 | 2.35 | 0.0000 | -3.419 | — |
| Pnma (No. 62) | orthorhombic | 2.31 | 0.0000 | -8.505 | 4.03 |
| Pnma (No. 62) | orthorhombic | 2.35 | 0.0001 | -3.419 | — |
| — | — | 2.25 | 0.0016 | -3.366 | — |
| Imma (No. 74) | orthorhombic | 2.16 | 0.0114 | -8.494 | 4.01 |
| Cmcm (No. 63) | orthorhombic | 2.14 | 0.0114 | -8.494 | 4.01 |
| — | — | 2.14 | 0.0166 | -3.351 | — |
| — | — | 2.25 | 0.0174 | -3.350 | — |
| I4/mcm (No. 140) | tetragonal | 2.24 | 0.0174 | -8.488 | 4.02 |
| — | — | 2.25 | 0.0182 | -3.349 | — |
| I4/mcm (No. 140) | tetragonal | 2.31 | 0.0208 | -3.398 | — |
| — | — | 2.26 | 0.0209 | -3.346 | — |
Synthesis Routes
Literature-extracted synthesis procedures targeting CaTiO3.
Applications
Where Perovskite is used.
Patent Landscape
3 patents reference CaTiO3 or close compositional variants.
| Patent | Title | Assignee | Granted |
|---|---|---|---|
| 11957057 | CaTiO3-based oxide thermoelectric material and preparation method thereof | — | — |
| 11519086 | Fabrication of photoactive CaTiO3—TiO2 composite thin film electrodes via single step AACVD | — | — |
| 3969252 | Dielectric ceramic compositions of BaTiO.sub.3 -BaZrO.sub.3 -CaTiO.sub.3 system | — | — |
Frequently Asked Questions
Common questions about Perovskite, answered from cross-validated data.
What is CaTiO3?
Calcium titanate is a thermodynamically stable, insulating oxide that defines the structural characteristics of the perovskite mineral group.
What is CaTiO3 used for?
What is the band gap of CaTiO3?
Is CaTiO3 a metal, semiconductor, or insulator?
Is CaTiO3 thermodynamically stable?
What is the crystal structure of CaTiO3?
How many polymorphs of CaTiO3 are known?
How is CaTiO3 synthesized?
What elements does CaTiO3 contain?
Where does the data for CaTiO3 come from?
How It Compares
Within the perovskite oxides class.
While compounds like BaTiO3 are widely recognized for their prominent ferroelectric properties, CaTiO3 is distinguished by its structural stability and role as a prototypical perovskite. Unlike the more electronically active or magnetic members of the class such as LaMnO3 or LaCoO3, calcium titanate functions primarily as a stable, wide-gap insulator that provides a reliable structural framework for doping and heterostructure engineering.
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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