Sr3CaTi4O12
Sr3CaTi4O12 is a semiconducting perovskite titanate that is theoretically stable and serves as a promising subject for materials science research.
About Sr3CaTi4O12
Sr3CaTi4O12 is a complex perovskite titanate characterized by its semiconducting electronic nature. Its structural configuration places it within a significant family of oxides known for their versatile dielectric and ferroelectric potential. Being identified as near-hull, this compound is considered a strong candidate for experimental synthesis and further laboratory investigation. The material is of particular interest to researchers exploring the tuning of electronic properties in multi-cation titanate systems. Its potential for structural flexibility makes it a valuable subject for studies aiming to optimize performance in next-generation electronic components.
Key Properties
Cross-validated computational properties for Sr3CaTi4O12, 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.
Reported Structures
Lowest-energy structures reported for Sr3CaTi4O12, 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. |
|---|---|---|---|---|---|
| C2 (No. 5) | monoclinic | 1.92 | 0.0099 | -8.445 | 4.71 |
| C2 (No. 5) | Monoclinic | — | — | — | 4.71 |
| C2 (No. 5) | Monoclinic | — | — | — | 4.83 |
| C2 (No. 5) | Monoclinic | — | — | — | 4.95 |
| C2 (No. 5) | — | — | — | — | — |
Applications
Where Sr3CaTi4O12 is used.
Frequently Asked Questions
Common questions about Sr3CaTi4O12, answered from cross-validated data.
What is Sr3CaTi4O12?
Sr3CaTi4O12 is a semiconducting perovskite titanate that is theoretically stable and serves as a promising subject for materials science research.
What is Sr3CaTi4O12 used for?
What is the band gap of Sr3CaTi4O12?
Is Sr3CaTi4O12 a metal, semiconductor, or insulator?
Is Sr3CaTi4O12 thermodynamically stable?
What is the crystal structure of Sr3CaTi4O12?
What is the density of Sr3CaTi4O12?
How many polymorphs of Sr3CaTi4O12 are known?
What elements does Sr3CaTi4O12 contain?
Where does the data for Sr3CaTi4O12 come from?
How It Compares
Within the perovskite titanates class.
Within the broad class of perovskite titanates, Sr3CaTi4O12 occupies a distinct niche compared to simpler, highly studied members like SrTiO3 or BaTiO3. While those classic binary-cation systems are widely utilized for their established dielectric properties, Sr3CaTi4O12 represents a more complex structural arrangement, offering a different pathway for property modulation through its specific cation distribution.
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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