SrCaTi2O6
This compound is a complex oxide belonging to the perovskite-related structural family. It is primarily investigated for its potential in advanced electronic components and as a host material for specialized crystalline applications.
Overview
Key Properties
Cross-validated computational properties for SrCaTi2O6, 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.
1.98–2.10 eV
Range across DFT structures
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.
0.013 eV/atom
Best (lowest) across sources
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.
Near hull (likely stable)
2 DFT sources
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
10
3 databases, 2 space groups
Crystallography
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 | 2.10 | 0.0135 | -8.458 | 4.44 |
| Cmcm (No. 63) | orthorhombic | 1.98 | 0.0183 | -8.453 | 4.43 |
| Pmc21 (No. 26) | Orthorhombic | — | — | — | 4.44 |
| Pmc21 (No. 26) | Orthorhombic | — | — | — | 4.68 |
| Pmc21 (No. 26) | Orthorhombic | — | — | — | 4.56 |
| Cmcm (No. 63) | Orthorhombic | — | — | — | 4.69 |
| Cmcm (No. 63) | — | — | — | — | — |
| Cmcm (No. 63) | Orthorhombic | — | — | — | 4.43 |
| Cmcm (No. 63) | Orthorhombic | — | — | — | 4.56 |
| Pmc21 (No. 26) | — | — | — | — | — |
Uses
Applications
Where SrCaTi2O6 is used.
Dielectric materials researchCeramic capacitor developmentSolid-state electronics
Reference
Frequently Asked Questions
Common questions about SrCaTi2O6, answered from cross-validated data.
What is SrCaTi2O6?
This compound is a complex oxide belonging to the perovskite-related structural family. It is primarily investigated for its potential in advanced electronic components and as a host material for specialized crystalline applications.
More questions
What is SrCaTi2O6 used for?
SrCaTi2O6 is used in dielectric materials research, ceramic capacitor development, and solid-state electronics.
What is the band gap of SrCaTi2O6?
SrCaTi2O6 has a DFT-computed band gap of 1.98–2.10 eV across 10 reported structures.
Is SrCaTi2O6 a metal, semiconductor, or insulator?
With a band gap up to 2.10 eV it is a semiconductor.
Is SrCaTi2O6 thermodynamically stable?
SrCaTi2O6 has a lowest energy above hull of 0.013 eV/atom (near hull (likely stable)).
What is the crystal structure of SrCaTi2O6?
The lowest-energy reported polymorph of SrCaTi2O6 is orthorhombic symmetry, space group Pmc21 (No. 26).
What is the density of SrCaTi2O6?
The computed density of the ground-state structure of SrCaTi2O6 is 4.44 g/cm³.
How many polymorphs of SrCaTi2O6 are known?
10 structures of SrCaTi2O6 are reported across 3 databases, spanning 2 distinct space groups.
What elements does SrCaTi2O6 contain?
SrCaTi2O6 contains Ca, O, Sr, and Ti (4 elements).
Where does the data for SrCaTi2O6 come from?
SrCaTi2O6 data is cross-referenced from materials_project, mpaloe, jarvis.
Explore
Related Compounds
Other Perovskite Titanates in the database.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- mpaloe — Data from mpaloe.
- jarvis — Data from JARVIS (NIST). Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020).
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