Sr4ZrTi3O12
Sr4ZrTi3O12 is a metastable semiconducting perovskite titanate used in materials science research to study complex oxide structures.
About Sr4ZrTi3O12
Sr4ZrTi3O12 is a complex oxide belonging to the perovskite titanate family. As a semiconducting material, it represents a specialized structural arrangement of strontium, zirconium, titanium, and oxygen atoms that deviates from simpler cubic perovskite forms.
Because it is a metastable phase, this compound is of significant interest for researchers studying structural phase transformations and the synthesis of complex oxides. Its unique composition allows for the exploration of electronic properties that differ from more common, stable titanates.
Key Properties
Cross-validated computational properties for Sr4ZrTi3O12, 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 Sr4ZrTi3O12, 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. |
|---|---|---|---|---|---|
| Pmmm (No. 47) | orthorhombic | 1.98 | 0.0282 | -8.470 | 4.99 |
| P4/mmm (No. 123) | tetragonal | 1.75 | 0.0369 | -8.461 | 4.97 |
| P4/mmm (No. 123) | Tetragonal | — | — | — | 4.97 |
| P4/mmm (No. 123) | Tetragonal | — | — | — | 5.12 |
| Pmmm (No. 47) | — | — | — | — | — |
| Pmmm (No. 47) | Orthorhombic | — | — | — | 5.29 |
| P4/mmm (No. 123) | Tetragonal | — | — | — | 5.28 |
| Pmmm (No. 47) | Orthorhombic | — | — | — | 4.99 |
| Pmmm (No. 47) | Orthorhombic | — | — | — | 5.14 |
Applications
Where Sr4ZrTi3O12 is used.
Frequently Asked Questions
Common questions about Sr4ZrTi3O12, answered from cross-validated data.
What is Sr4ZrTi3O12?
Sr4ZrTi3O12 is a metastable semiconducting perovskite titanate used in materials science research to study complex oxide structures.
What is Sr4ZrTi3O12 used for?
What is the band gap of Sr4ZrTi3O12?
Is Sr4ZrTi3O12 a metal, semiconductor, or insulator?
Is Sr4ZrTi3O12 thermodynamically stable?
What is the crystal structure of Sr4ZrTi3O12?
What is the density of Sr4ZrTi3O12?
How many polymorphs of Sr4ZrTi3O12 are known?
What elements does Sr4ZrTi3O12 contain?
Where does the data for Sr4ZrTi3O12 come from?
How It Compares
Within the perovskite titanates class.
Within the broad family of perovskite titanates, Sr4ZrTi3O12 occupies a more specialized niche compared to widely used, thermodynamically stable compounds like SrTiO3 or BaTiO3. While those simpler structures are foundational for dielectric and piezoelectric applications, Sr4ZrTi3O12 serves as a complex structural variant that contributes to the diversity of the titanate class, similar to how Sr3Ti2O7 represents a layered structural progression.
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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