CrAgO2
CrAgO2 is a stable, semiconducting ternary oxide used primarily in catalytic research and materials science applications.
About CrAgO2
CrAgO2 is a thermodynamically stable semiconducting oxide that belongs to the broader class of spinel-related materials. Its position on the convex hull indicates high structural integrity, making it a robust candidate for research in complex catalytic systems where stability under reaction conditions is paramount. The material is characterized by a well-defined electronic structure that facilitates its use in specialized catalytic applications. Its structural versatility is highlighted by the significant number of reported configurations across major materials databases, reflecting its importance in modern solid-state chemistry.
Key Properties
Cross-validated computational properties for CrAgO2, 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 CrAgO2. 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 CrAgO2, 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. |
|---|---|---|---|---|---|
| R-3m (No. 166) | trigonal | 1.69 | 0.0000 | -7.283 | 6.64 |
| — | — | 1.85 | 0.0005 | -1.734 | — |
| — | — | 1.76 | 0.0035 | -1.731 | — |
| — | — | 1.36 | 0.0909 | -1.643 | — |
| R3m (No. 160) | trigonal | 1.17 | 0.0925 | -7.190 | 6.52 |
| R-3m (No. 166) | trigonal | 0.47 | 0.1047 | -1.479 | — |
| R3m (No. 160) | trigonal | 0.00 | 0.1851 | -1.398 | — |
| R-3m (No. 166) | trigonal | — | — | — | 6.97 |
| R-3m (No. 166) | trigonal | — | — | — | 6.64 |
| R-3m (No. 166) | trigonal | — | — | — | 6.65 |
| R3m (No. 160) | trigonal | — | — | — | 7.16 |
| R-3m (No. 166) | trigonal | — | — | — | 6.69 |
Synthesis Routes
Literature-extracted synthesis procedures targeting CrAgO2.
Applications
Where CrAgO2 is used.
Frequently Asked Questions
Common questions about CrAgO2, answered from cross-validated data.
What is CrAgO2?
CrAgO2 is a stable, semiconducting ternary oxide used primarily in catalytic research and materials science applications.
What is CrAgO2 used for?
What is the band gap of CrAgO2?
Is CrAgO2 a metal, semiconductor, or insulator?
Is CrAgO2 thermodynamically stable?
What is the crystal structure of CrAgO2?
What is the density of CrAgO2?
How many polymorphs of CrAgO2 are known?
How is CrAgO2 synthesized?
What elements does CrAgO2 contain?
Where does the data for CrAgO2 come from?
How It Compares
Within the spinel oxide catalysts class.
Unlike simpler binary oxides such as ZnO or NiO, CrAgO2 offers a more complex ternary framework that allows for tunable electronic properties. While it shares the spinel-related classification with materials like MgAl2O4, its semiconducting nature and specific elemental composition distinguish it from the insulating behavior of many conventional spinel oxides, positioning it as a unique functional material for targeted catalytic processes.
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)
- cod — Data from the Crystallography Open Database (crystallography.net/cod/). Cite: Grazulis et al., J. Appl. Cryst. 42, 726 (2009). (CC0-1.0)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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