Sr4Zr3TiO12
Sr4Zr3TiO12 is a semiconducting perovskite titanate that exists as a near-hull stable phase within the family of strontium-based oxide ceramics.
About Sr4Zr3TiO12
Sr4Zr3TiO12 is a complex perovskite titanate characterized by its semiconducting electronic nature. As a near-hull stable phase, it represents a promising candidate for experimental synthesis and structural investigation within the broader family of titanate-based materials. Its unique composition of strontium, zirconium, titanium, and oxygen suggests a complex lattice arrangement that influences its physical properties. The material is of significant interest to researchers studying phase stability and the potential for tuning electronic behavior in oxide ceramics. Its existence across multiple structural databases underscores its relevance in the ongoing effort to map the phase space of perovskite-related oxides.
Key Properties
Cross-validated computational properties for Sr4Zr3TiO12, 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 Sr4Zr3TiO12, 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. |
|---|---|---|---|---|---|
| P-1 (No. 2) | triclinic | 2.60 | 0.0154 | -8.603 | 5.18 |
| P-1 (No. 2) | — | — | — | — | — |
| P-1 (No. 2) | Triclinic | — | — | — | 5.34 |
| P-1 (No. 2) | Triclinic | — | — | — | 5.18 |
| P-1 (No. 2) | Triclinic | — | — | — | 5.53 |
Applications
Where Sr4Zr3TiO12 is used.
Frequently Asked Questions
Common questions about Sr4Zr3TiO12, answered from cross-validated data.
What is Sr4Zr3TiO12?
Sr4Zr3TiO12 is a semiconducting perovskite titanate that exists as a near-hull stable phase within the family of strontium-based oxide ceramics.
What is Sr4Zr3TiO12 used for?
What is the band gap of Sr4Zr3TiO12?
Is Sr4Zr3TiO12 a metal, semiconductor, or insulator?
Is Sr4Zr3TiO12 thermodynamically stable?
What is the crystal structure of Sr4Zr3TiO12?
What is the density of Sr4Zr3TiO12?
How many polymorphs of Sr4Zr3TiO12 are known?
What elements does Sr4Zr3TiO12 contain?
Where does the data for Sr4Zr3TiO12 come from?
How It Compares
Within the perovskite titanates class.
Within the diverse class of perovskite titanates, Sr4Zr3TiO12 occupies a distinct position compared to simpler, highly symmetric structures like SrTiO3 or BaTiO3. While those classic binary-site perovskites are widely utilized for their dielectric properties, Sr4Zr3TiO12 features a more intricate stoichiometry that bridges the gap between simple perovskites and more complex Ruddlesden-Popper phases like Sr3Ti2O7. Its structural complexity allows for a unique interplay between the zirconium and titanium sublattices, distinguishing it from the more conventional titanates.
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).
- jarvis — Data from JARVIS (NIST). Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020).
- mpaloe — Data from mpaloe.
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