AlVO3
AlVO3 is a semiconducting oxide catalyst that shows promise for synthesis and application due to its favorable thermodynamic profile.
About AlVO3
AlVO3 is a semiconducting oxide that belongs to the broader family of spinel-related materials. Its electronic structure and composition make it an intriguing candidate for catalytic processes where controlled charge transfer is essential for surface reactions.
As a near-hull compound, AlVO3 is considered a viable target for experimental synthesis. Its structural versatility, evidenced by numerous reported configurations, suggests that it can be tuned to optimize performance in various industrial catalytic environments.
Key Properties
Cross-validated computational properties for AlVO3, 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 AlVO3. 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 AlVO3, 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-3 (No. 148) | trigonal | 1.57 | 0.0198 | -8.495 | 4.49 |
| — | — | 1.54 | 0.0202 | -2.928 | — |
| — | — | 1.90 | 0.0850 | -2.863 | — |
| Pnma (No. 62) | orthorhombic | 2.14 | 0.0864 | -8.429 | 4.53 |
| Cm (No. 8) | monoclinic | 1.17 | 0.0887 | -8.426 | 3.88 |
| Pnma (No. 62) | orthorhombic | 0.25 | 0.1486 | -2.750 | — |
| — | — | 1.47 | 0.1488 | -2.799 | — |
| Pnma (No. 62) | orthorhombic | 1.68 | 0.1516 | -8.364 | 4.18 |
| — | — | 1.39 | 0.2020 | -2.746 | — |
| Pnma (No. 62) | orthorhombic | 0.00 | 0.2027 | -2.696 | — |
| P63/mmc (No. 194) | hexagonal | 0.00 | 0.2121 | -2.687 | — |
| — | — | 1.08 | 0.2132 | -2.735 | — |
Applications
Where AlVO3 is used.
Frequently Asked Questions
Common questions about AlVO3, answered from cross-validated data.
What is AlVO3?
AlVO3 is a semiconducting oxide catalyst that shows promise for synthesis and application due to its favorable thermodynamic profile.
What is AlVO3 used for?
What is the band gap of AlVO3?
Is AlVO3 a metal, semiconductor, or insulator?
Is AlVO3 thermodynamically stable?
What is the crystal structure of AlVO3?
What is the density of AlVO3?
How many polymorphs of AlVO3 are known?
What elements does AlVO3 contain?
Where does the data for AlVO3 come from?
How It Compares
Within the spinel oxide catalysts class.
While materials like MgAl2O4 and Al2O3 are well-established as stable, insulating structural oxides, AlVO3 distinguishes itself through its semiconducting nature, positioning it closer to the functional reactivity seen in transition-metal oxides like LaNiO3 or LaMnO3.
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.
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