Sr2CrO4
Sr2CrO4 is a stable, semiconducting oxide material used in research focused on catalytic processes and complex material design.
About Sr2CrO4
Sr2CrO4 is a thermodynamically stable compound that sits firmly on the convex hull, indicating significant structural robustness. As a semiconducting member of the spinel oxide catalyst family, it offers unique electronic properties that make it a subject of interest for researchers investigating charge transfer and catalytic surface interactions. Its presence in multiple structural databases highlights its importance in solid-state chemistry.
This material is primarily utilized in the study of complex oxide systems where electronic conductivity and stability are paramount. By leveraging its semiconducting nature, scientists explore its potential in catalytic applications that require precise control over surface reactivity and electronic environment.
Key Properties
Cross-validated computational properties for Sr2CrO4, 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 Sr2CrO4. 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 Sr2CrO4, 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. |
|---|---|---|---|---|---|
| Pna21 (No. 33) | orthorhombic | 1.97 | 0.0000 | -7.478 | 4.69 |
| — | — | 1.97 | 0.0000 | -2.734 | — |
| I4/mmm (No. 139) | tetragonal | 0.00 | 0.0000 | -2.796 | — |
| — | — | 0.00 | 0.0292 | -2.704 | — |
| I4/mmm (No. 139) | tetragonal | 0.00 | 0.0339 | -7.444 | 5.38 |
| — | — | 1.42 | 0.2382 | -2.495 | — |
| I4/mmm (No. 139) | tetragonal | — | — | — | 5.12 |
| Pna21 (No. 33) | orthorhombic | — | — | — | 4.67 |
| I4/mmm (No. 139) | tetragonal | — | — | — | 5.55 |
| I4/mmm (No. 139) | tetragonal | — | — | — | 5.36 |
Applications
Where Sr2CrO4 is used.
Frequently Asked Questions
Common questions about Sr2CrO4, answered from cross-validated data.
What is Sr2CrO4?
Sr2CrO4 is a stable, semiconducting oxide material used in research focused on catalytic processes and complex material design.
What is Sr2CrO4 used for?
What is the band gap of Sr2CrO4?
Is Sr2CrO4 a metal, semiconductor, or insulator?
Is Sr2CrO4 thermodynamically stable?
What is the crystal structure of Sr2CrO4?
What is the density of Sr2CrO4?
How many polymorphs of Sr2CrO4 are known?
What elements does Sr2CrO4 contain?
Where does the data for Sr2CrO4 come from?
How It Compares
Within the spinel oxide catalysts class.
Within the broader family of spinel oxide catalysts and related complex oxides, Sr2CrO4 occupies a distinct niche compared to simpler binary oxides like NiO or ZnO. While materials such as LaMnO3 or LaNiO3 are frequently studied for their perovskite-related catalytic behaviors, Sr2CrO4 provides a different structural framework that allows for distinct coordination environments, offering a unique alternative for applications where the specific electronic character of the strontium-chromium-oxygen system is advantageous.
Related Compounds
Other Spinel Oxide Catalysts in the database.
Data sources & attribution
- materials_project — Data from the Materials Project (materialsproject.org). Cite: Jain et al., APL Materials 1, 011002 (2013). (CC-BY-4.0)
- 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)
- 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.
- cod — Data from the Crystallography Open Database (crystallography.net/cod/). Cite: Grazulis et al., J. Appl. Cryst. 42, 726 (2009). (CC0-1.0)
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