Sr2ZrO4
Sr2ZrO4 is a metastable semiconducting perovskite oxide used primarily in fundamental materials science research.
About Sr2ZrO4
Sr2ZrO4 is a complex perovskite oxide that exists in a metastable state. Its electronic character is defined as semiconducting, making it a subject of interest for researchers investigating the interplay between structural geometry and electronic behavior in oxide systems.
Because it is a member of the broader perovskite family, this compound serves as a model for understanding phase stability and structural transitions. It is primarily utilized in fundamental materials science research to explore the limits of oxide synthesis and the potential for tuning electronic properties through chemical substitution.
Key Properties
Cross-validated computational properties for Sr2ZrO4, 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.
Cross-Source DFT Agreement
How well independent DFT databases agree on the thermodynamics of Sr2ZrO4. 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 Sr2ZrO4, 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. |
|---|---|---|---|---|---|
| — | — | 3.70 | 0.0272 | -3.316 | — |
| I4/mmm (No. 139) | tetragonal | 3.08 | 0.0346 | -7.992 | 4.90 |
| — | — | 3.56 | 0.0413 | -3.301 | — |
| I4/mmm (No. 139) | tetragonal | 3.27 | 0.0482 | -3.383 | — |
| I4/mmm (No. 139) | tetragonal | — | — | — | 5.21 |
| I4/mmm (No. 139) | tetragonal | — | — | — | 4.90 |
| I4/mmm (No. 139) | tetragonal | — | — | — | 5.06 |
Synthesis Routes
Literature-extracted synthesis procedures targeting Sr2ZrO4.
Applications
Where Sr2ZrO4 is used.
Frequently Asked Questions
Common questions about Sr2ZrO4, answered from cross-validated data.
What is Sr2ZrO4?
Sr2ZrO4 is a metastable semiconducting perovskite oxide used primarily in fundamental materials science research.
What is Sr2ZrO4 used for?
What is the band gap of Sr2ZrO4?
Is Sr2ZrO4 a metal, semiconductor, or insulator?
Is Sr2ZrO4 thermodynamically stable?
What is the crystal structure of Sr2ZrO4?
What is the density of Sr2ZrO4?
How many polymorphs of Sr2ZrO4 are known?
How is Sr2ZrO4 synthesized?
What elements does Sr2ZrO4 contain?
Where does the data for Sr2ZrO4 come from?
How It Compares
Within the perovskite oxides class.
Within the diverse class of perovskite oxides, Sr2ZrO4 occupies a distinct niche compared to well-known, highly stable ferroelectrics like BaTiO3 or the widely studied magnetic perovskites such as LaMnO3 and LaFeO3. Unlike these archetypal materials, Sr2ZrO4 is characterized by its metastable nature, which differentiates its synthesis and processing requirements from the more robust and thermodynamically favored members of the group.
Related Compounds
Other Perovskite Oxides in the database.
Data sources & attribution
- oqmd — Data from the OQMD (oqmd.org). Cite: Saal et al., JOM 65, 1501 (2013); Kirklin et al., npj Comp. Mater. 1, 15010 (2015). (CC-BY-4.0)
- materials_project — Data from the Materials Project (materialsproject.org). Cite: Jain et al., APL Materials 1, 011002 (2013). (CC-BY-4.0)
- jarvis — Data from JARVIS (jarvis.nist.gov), NIST. Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020). (LicenseRef-US-Gov-PD)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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