SrCaTi2O6
SrCaTi2O6 is a semiconducting perovskite titanate that is considered a promising candidate for synthesis due to its near-hull thermodynamic stability.
About SrCaTi2O6
SrCaTi2O6 is a complex perovskite titanate that sits near the thermodynamic hull, suggesting it is a viable candidate for experimental synthesis. As a semiconducting oxide, it represents an interesting variation in the titanate family, offering a unique structural arrangement of strontium, calcium, and titanium cations. Its stability profile makes it a compelling subject for researchers investigating new functional materials. The compound is primarily utilized in fundamental materials science research to explore the electronic and structural diversity within the perovskite titanate class. By modulating the cation sites, scientists use this material to understand how structural distortions influence semiconducting behavior in complex oxide systems.
Key Properties
Cross-validated computational properties for SrCaTi2O6, aggregated across 2 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 SrCaTi2O6. 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 SrCaTi2O6, 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. |
|---|---|---|---|---|---|
| Pmc21 (No. 26) | orthorhombic | 2.29 | 0.0028 | -3.417 | — |
| Cmcm (No. 63) | orthorhombic | 2.05 | 0.0044 | -3.416 | — |
| Pmc21 (No. 26) | orthorhombic | 2.09 | 0.0135 | -8.458 | 4.44 |
| Cmcm (No. 63) | orthorhombic | 1.99 | 0.0183 | -8.453 | 4.43 |
| Pmc21 (No. 26) | orthorhombic | — | — | — | 4.44 |
| Cmcm (No. 63) | orthorhombic | — | — | — | 4.43 |
| Pmc21 (No. 26) | orthorhombic | — | — | — | 4.56 |
| Cmcm (No. 63) | orthorhombic | — | — | — | 4.56 |
| Cmcm (No. 63) | orthorhombic | — | — | — | 4.69 |
| Pmc21 (No. 26) | orthorhombic | — | — | — | 4.68 |
Synthesis Routes
Literature-extracted synthesis procedures targeting SrCaTi2O6.
Applications
Where SrCaTi2O6 is used.
Frequently Asked Questions
Common questions about SrCaTi2O6, answered from cross-validated data.
What is SrCaTi2O6?
SrCaTi2O6 is a semiconducting perovskite titanate that is considered a promising candidate for synthesis due to its near-hull thermodynamic stability.
What is SrCaTi2O6 used for?
What is the band gap of SrCaTi2O6?
Is SrCaTi2O6 a metal, semiconductor, or insulator?
Is SrCaTi2O6 thermodynamically stable?
What is the crystal structure of SrCaTi2O6?
How many polymorphs of SrCaTi2O6 are known?
How is SrCaTi2O6 synthesized?
What elements does SrCaTi2O6 contain?
Where does the data for SrCaTi2O6 come from?
How It Compares
Within the perovskite titanates class.
Within the broad family of perovskite titanates, SrCaTi2O6 occupies a distinct niche compared to the highly symmetric and widely utilized SrTiO3. While SrTiO3 is a prototypical cubic insulator, SrCaTi2O6 introduces structural complexity through the mixed occupancy of strontium and calcium sites, which distinguishes it from the simpler binary-cation titanates like CaTiO3 and BaTiO3.
Related Compounds
Other Perovskite Titanates 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)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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