Ca3Ti2O7
Ca3Ti2O7 is a semiconducting perovskite oxide that exhibits structural stability near the thermodynamic hull, making it a significant subject for materials science research.
About Ca3Ti2O7
Ca3Ti2O7 is a complex perovskite oxide that exists as a semiconducting material. Its structural configuration places it within a class of oxides known for their diverse electronic and magnetic behaviors, making it a subject of interest for fundamental materials research. The compound is considered near-hull in terms of thermodynamic stability, suggesting it is a viable candidate for experimental synthesis and characterization. This accessibility has led to multiple reported structural variations across major material databases. As a member of the titanate family, it plays a role in exploring the relationship between crystal symmetry and electronic properties. Its potential for integration into functional oxide devices continues to drive interest in its synthesis and phase stability.
Key Properties
Cross-validated computational properties for Ca3Ti2O7, 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 Ca3Ti2O7. 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 Ca3Ti2O7, 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. |
|---|---|---|---|---|---|
| Cmc21 (No. 36) | orthorhombic | 2.53 | 0.0026 | -8.215 | 3.79 |
| — | — | 2.45 | 0.0042 | -3.335 | — |
| Cmc21 (No. 36) | orthorhombic | 2.46 | 0.0110 | -3.384 | — |
| Cmc21 (No. 36) | orthorhombic | 2.45 | 0.0110 | -3.384 | — |
| — | — | 1.81 | 0.0475 | -3.291 | — |
| Cmc21 (No. 36) | orthorhombic | — | — | — | 3.78 |
| Cmc21 (No. 36) | orthorhombic | — | — | — | 3.70 |
| Cmc21 (No. 36) | orthorhombic | — | — | — | 3.85 |
Synthesis Routes
Literature-extracted synthesis procedures targeting Ca3Ti2O7.
Applications
Where Ca3Ti2O7 is used.
Frequently Asked Questions
Common questions about Ca3Ti2O7, answered from cross-validated data.
What is Ca3Ti2O7?
Ca3Ti2O7 is a semiconducting perovskite oxide that exhibits structural stability near the thermodynamic hull, making it a significant subject for materials science research.
What is Ca3Ti2O7 used for?
What is the band gap of Ca3Ti2O7?
Is Ca3Ti2O7 a metal, semiconductor, or insulator?
Is Ca3Ti2O7 thermodynamically stable?
What is the crystal structure of Ca3Ti2O7?
What is the density of Ca3Ti2O7?
How many polymorphs of Ca3Ti2O7 are known?
How is Ca3Ti2O7 synthesized?
What elements does Ca3Ti2O7 contain?
Where does the data for Ca3Ti2O7 come from?
How It Compares
Within the perovskite oxides class.
Within the expansive family of perovskite oxides, Ca3Ti2O7 occupies a distinct niche compared to highly studied ferroelectrics like BaTiO3. While BaTiO3 is widely utilized for its robust dielectric properties, Ca3Ti2O7 offers a different structural framework that allows researchers to probe the effects of layered geometry on semiconducting behavior, distinguishing it from the more common cubic or distorted perovskite structures found in materials like LaAlO3 or LaFeO3.
Related Compounds
Other Perovskite Oxides in the database.
Data sources & attribution
- 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)
- jarvis — Data from JARVIS (jarvis.nist.gov), NIST. Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020). (LicenseRef-US-Gov-PD)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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