CrAgO4
CrAgO4 is a semiconducting spinel oxide that serves as a promising candidate for catalytic applications due to its favorable thermodynamic stability.
About CrAgO4
CrAgO4 is a semiconducting oxide that belongs to the broader family of spinel-related materials. Its electronic character and structural configuration suggest potential for specialized catalytic applications where controlled charge transport is essential for surface reactions.
As a near-hull phase, this compound is considered a viable target for experimental synthesis. Its existence within a well-documented structural landscape highlights its relevance in the ongoing search for stable, high-performance oxide catalysts.
Key Properties
Cross-validated computational properties for CrAgO4, 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 CrAgO4. 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 CrAgO4, 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. |
|---|---|---|---|---|---|
| Cmcm (No. 63) | orthorhombic | 0.00 | 0.0029 | -6.577 | 4.46 |
| Cmcm (No. 63) | orthorhombic | 0.00 | 0.0051 | -1.269 | — |
| P21/c (No. 14) | monoclinic | 0.00 | 0.0312 | -6.549 | 4.46 |
| P21/c (No. 14) | monoclinic | 0.65 | 0.0515 | -1.223 | — |
| — | — | 0.00 | 0.0641 | -1.113 | — |
| — | — | 0.00 | 0.0982 | -1.079 | — |
| P21/c (No. 14) | monoclinic | 1.32 | 0.4036 | -6.176 | 3.77 |
| P21/c (No. 14) | monoclinic | — | — | — | 4.46 |
| Cmcm (No. 63) | orthorhombic | — | — | — | 4.34 |
| P21/c (No. 14) | monoclinic | — | — | — | 4.87 |
| Cmcm (No. 63) | orthorhombic | — | — | — | 4.56 |
| Cmcm (No. 63) | orthorhombic | — | — | — | 4.22 |
Applications
Where CrAgO4 is used.
Frequently Asked Questions
Common questions about CrAgO4, answered from cross-validated data.
What is CrAgO4?
CrAgO4 is a semiconducting spinel oxide that serves as a promising candidate for catalytic applications due to its favorable thermodynamic stability.
What is CrAgO4 used for?
What is the band gap of CrAgO4?
Is CrAgO4 a metal, semiconductor, or insulator?
Is CrAgO4 thermodynamically stable?
What is the crystal structure of CrAgO4?
What is the density of CrAgO4?
How many polymorphs of CrAgO4 are known?
What elements does CrAgO4 contain?
Where does the data for CrAgO4 come from?
How It Compares
Within the spinel oxide catalysts class.
While common spinel and oxide catalysts like MgAl2O4 or ZnO are widely utilized for their robust structural stability, CrAgO4 occupies a more specialized niche. Unlike the highly stable Al2O3 or the perovskite-structured LaMnO3, this compound offers a unique electronic profile that distinguishes it from more traditional, widely-deployed catalytic oxides.
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)
- jarvis — Data from JARVIS (jarvis.nist.gov), NIST. Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020). (LicenseRef-US-Gov-PD)
- 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)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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