AlCrO3
AlCrO3 is a semiconducting ternary oxide that serves as a research-grade material within the spinel catalyst family.
About AlCrO3
AlCrO3 is a semiconducting oxide material that falls within the category of spinel-related compounds. Its electronic structure suggests potential utility in catalytic processes where charge carrier mobility is a key factor for surface reactions.
While it is characterized by a notable degree of structural diversity across multiple databases, the compound is identified as being thermodynamically metastable. This positioning above the hull indicates that specific synthetic pathways are required to stabilize its structure for practical applications.
Key Properties
Cross-validated computational properties for AlCrO3, aggregated across 4 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 AlCrO3. 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 AlCrO3, 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. |
|---|---|---|---|---|---|
| Pnma (No. 62) | orthorhombic | 1.80 | 0.1763 | -8.369 | 4.42 |
| Pnma (No. 62) | orthorhombic | 0.65 | 0.1778 | -2.532 | — |
| — | — | 1.42 | 0.1802 | -2.695 | — |
| — | — | 2.30 | 0.2138 | -2.662 | — |
| — | — | 0.00 | 0.3329 | -2.543 | — |
| P63cm (No. 185) | hexagonal | 1.16 | 0.3521 | -8.193 | 4.13 |
| P63/mmc (No. 194) | hexagonal | 0.00 | 0.3749 | -8.170 | 4.10 |
| — | — | 0.00 | 0.7702 | -2.105 | — |
| Pm-3m (No. 221) | cubic | 0.00 | 1.2117 | -1.498 | — |
| — | — | 0.00 | 1.3413 | -1.534 | — |
| P4/mmm (No. 123) | tetragonal | 0.00 | 1.3428 | -7.202 | 3.86 |
| Pnma (No. 62) | orthorhombic | — | — | — | 4.78 |
Synthesis Routes
Literature-extracted synthesis procedures targeting AlCrO3.
Applications
Where AlCrO3 is used.
Frequently Asked Questions
Common questions about AlCrO3, answered from cross-validated data.
What is AlCrO3?
AlCrO3 is a semiconducting ternary oxide that serves as a research-grade material within the spinel catalyst family.
What is AlCrO3 used for?
What is the band gap of AlCrO3?
Is AlCrO3 a metal, semiconductor, or insulator?
Is AlCrO3 thermodynamically stable?
What is the crystal structure of AlCrO3?
What is the density of AlCrO3?
How many polymorphs of AlCrO3 are known?
How is AlCrO3 synthesized?
What elements does AlCrO3 contain?
Where does the data for AlCrO3 come from?
How It Compares
Within the spinel oxide catalysts class.
Unlike the highly stable MgAl2O4, which serves as a robust structural archetype for the spinel class, AlCrO3 exhibits greater thermodynamic sensitivity. While simple binary oxides like NiO or ZnO are frequently utilized for their straightforward catalytic behavior, AlCrO3 represents a more complex ternary system that requires careful processing compared to the highly stable perovskite-structured LaAlO3.
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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