Al3CrO6
Al3CrO6 is a wide-gap insulating mixed-metal oxide that is considered a promising candidate for catalytic applications due to its near-stable thermodynamic profile.
About Al3CrO6
Al3CrO6 is a complex oxide belonging to the spinel-related family, characterized by its wide-gap insulating electronic structure. Its composition of aluminum, chromium, and oxygen positions it as a significant candidate for catalytic research where insulating properties are required for specific surface reactions. The material is recognized for being near the thermodynamic hull, suggesting it is a viable target for experimental synthesis and structural characterization. Given its presence across multiple databases, it represents a notable subject for computational and experimental study in the field of mixed-metal oxides. Its stability profile makes it a compelling candidate for further exploration in high-temperature catalytic environments.
Key Properties
Cross-validated computational properties for Al3CrO6, 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 Al3CrO6. 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 Al3CrO6, 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. |
|---|---|---|---|---|---|
| R3 (No. 146) | trigonal | 3.89 | 0.0136 | -8.206 | 4.32 |
| Pc (No. 7) | monoclinic | 3.37 | 0.0155 | -8.204 | 4.32 |
| Pc (No. 7) | monoclinic | 1.90 | 0.0165 | -2.995 | — |
| Pc (No. 7) | monoclinic | — | — | — | 4.48 |
| Pc (No. 7) | monoclinic | — | — | — | 4.32 |
| Pc (No. 7) | monoclinic | — | — | — | 4.16 |
Synthesis Routes
Literature-extracted synthesis procedures targeting Al3CrO6.
Applications
Where Al3CrO6 is used.
Frequently Asked Questions
Common questions about Al3CrO6, answered from cross-validated data.
What is Al3CrO6?
Al3CrO6 is a wide-gap insulating mixed-metal oxide that is considered a promising candidate for catalytic applications due to its near-stable thermodynamic profile.
What is Al3CrO6 used for?
What is the band gap of Al3CrO6?
Is Al3CrO6 a metal, semiconductor, or insulator?
Is Al3CrO6 thermodynamically stable?
What is the crystal structure of Al3CrO6?
What is the density of Al3CrO6?
How many polymorphs of Al3CrO6 are known?
How is Al3CrO6 synthesized?
What elements does Al3CrO6 contain?
Where does the data for Al3CrO6 come from?
How It Compares
Within the spinel oxide catalysts class.
Within the diverse class of spinel and perovskite-related oxides, Al3CrO6 occupies a unique niche compared to more common binary oxides like NiO or ZnO. While simple oxides often serve as fundamental building blocks, Al3CrO6 offers a more complex structural framework that contrasts with the simple cubic structures of MgAl2O4 or the perovskite-type lattices of LaAlO3, providing a distinct platform for tuning catalytic activity through metal-site substitution.
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)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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