CaTi2O5
CaTi2O5 is a semiconducting perovskite oxide that exhibits potential for synthesis and application in advanced electronic materials.
About CaTi2O5
CaTi2O5 is a semiconducting oxide that belongs to the diverse family of perovskite-related materials. Its position near the thermodynamic hull suggests that it is a viable candidate for synthesis and experimental characterization, reflecting a balance of structural stability and chemical flexibility. The compound's electronic nature makes it an interesting subject for studies focusing on oxide semiconductors. Because it has been documented across multiple databases, it serves as a valuable reference point for researchers investigating the complex phase space of calcium-titanium-oxygen systems. Its structural versatility allows it to be considered in various high-performance material applications where semiconducting behavior is required.
Key Properties
Cross-validated computational properties for CaTi2O5, 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 CaTi2O5. 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 CaTi2O5, 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. |
|---|---|---|---|---|---|
| Pmmn (No. 59) | orthorhombic | 2.91 | 0.0030 | -8.861 | 3.48 |
| Pmmn (No. 59) | orthorhombic | 2.94 | 0.0305 | -3.330 | — |
| Cmcm (No. 63) | orthorhombic | 2.74 | 0.0591 | -8.805 | 2.94 |
| — | — | 2.62 | 0.0604 | -3.275 | — |
| Cmcm (No. 63) | orthorhombic | 2.77 | 0.1111 | -3.249 | — |
| Cmcm (No. 63) | orthorhombic | 2.77 | 0.1201 | -3.240 | — |
| Pmmn (No. 59) | orthorhombic | — | — | — | 3.48 |
| Pmmn (No. 59) | orthorhombic | — | — | — | 3.34 |
| Cmcm (No. 63) | orthorhombic | — | — | — | 2.98 |
| Pmmn (No. 59) | orthorhombic | — | — | — | 3.42 |
| Cmcm (No. 63) | orthorhombic | — | — | — | 3.06 |
| Cmcm (No. 63) | orthorhombic | — | — | — | 2.94 |
Applications
Where CaTi2O5 is used.
Frequently Asked Questions
Common questions about CaTi2O5, answered from cross-validated data.
What is CaTi2O5?
CaTi2O5 is a semiconducting perovskite oxide that exhibits potential for synthesis and application in advanced electronic materials.
What is CaTi2O5 used for?
What is the band gap of CaTi2O5?
Is CaTi2O5 a metal, semiconductor, or insulator?
Is CaTi2O5 thermodynamically stable?
What is the crystal structure of CaTi2O5?
What is the density of CaTi2O5?
How many polymorphs of CaTi2O5 are known?
What elements does CaTi2O5 contain?
Where does the data for CaTi2O5 come from?
How It Compares
Within the perovskite oxides class.
Within the broad class of perovskite oxides, CaTi2O5 occupies a distinct niche compared to well-known ferroelectric materials like BaTiO3 or magnetic perovskites such as LaMnO3 and BiFeO3. While many of its siblings are celebrated for their specific functional properties like multiferroicity or high-temperature conductivity, CaTi2O5 is primarily noted for its semiconducting characteristics and its near-hull stability, marking it as a promising, albeit less explored, candidate for specialized electronic applications.
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)
- jarvis — Data from JARVIS (jarvis.nist.gov), NIST. Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020). (LicenseRef-US-Gov-PD)
- 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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