AlWO4
AlWO4 is a thermodynamically stable semiconducting oxide used in the study of spinel-based catalytic materials.
About AlWO4
AlWO4 is a stable semiconducting oxide that belongs to the broader family of spinel-related materials. Its position on the convex hull signifies high thermodynamic stability, making it a robust candidate for applications requiring structural integrity under demanding conditions. The material is characterized by its distinct electronic nature, which facilitates charge transfer processes essential for catalytic activity. Researchers are increasingly focusing on these complex oxides to better understand how transition metal and aluminum arrangements influence surface reactivity. Its structural versatility is highlighted by the multiple reported phases identified across various databases, underscoring its significance in materials science research.
Key Properties
Cross-validated computational properties for AlWO4, 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 AlWO4. 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 AlWO4, 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. |
|---|---|---|---|---|---|
| Cmmm (No. 65) | orthorhombic | 2.98 | 0.0000 | -8.765 | 7.67 |
| — | — | 1.31 | 0.0000 | -2.733 | — |
| C2/m (No. 12) | monoclinic | 1.21 | 0.0000 | -2.795 | — |
| Cmmm (No. 65) | orthorhombic | 0.00 | 0.0408 | -2.755 | — |
| C2/m (No. 12) | monoclinic | 2.25 | 0.0507 | -8.715 | 7.34 |
| Cmmm (No. 65) | orthorhombic | 0.00 | 0.1770 | -2.618 | — |
| C2/m (No. 12) | monoclinic | — | — | — | 7.77 |
| C2/m (No. 12) | monoclinic | — | — | — | 7.62 |
| C2/m (No. 12) | monoclinic | — | — | — | 7.34 |
| C2/m (No. 12) | monoclinic | — | — | — | 8.23 |
| Cmmm (No. 65) | orthorhombic | — | — | — | 7.70 |
| Cmmm (No. 65) | orthorhombic | — | — | — | 7.19 |
Applications
Where AlWO4 is used.
Frequently Asked Questions
Common questions about AlWO4, answered from cross-validated data.
What is AlWO4?
AlWO4 is a thermodynamically stable semiconducting oxide used in the study of spinel-based catalytic materials.
What is AlWO4 used for?
What is the band gap of AlWO4?
Is AlWO4 a metal, semiconductor, or insulator?
Is AlWO4 thermodynamically stable?
What is the crystal structure of AlWO4?
How many polymorphs of AlWO4 are known?
What elements does AlWO4 contain?
Where does the data for AlWO4 come from?
How It Compares
Within the spinel oxide catalysts class.
Within the diverse group of spinel and perovskite-related oxides, AlWO4 occupies a unique niche compared to more conventional members like ZnO or NiO. While materials such as MgAl2O4 are widely recognized for their insulating properties and structural stability, AlWO4 offers a semiconducting electronic profile that bridges the gap between simple binary oxides and complex perovskites like LaNiO3 or LaMnO3, providing a specialized platform for catalytic tuning.
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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