AlAsO4
Aluminum arsenate · Aluminium arsenate
Aluminum arsenate is a stable, insulating oxide material utilized in advanced chemical research and catalytic studies.
About Aluminum arsenate
Aluminum arsenate is a thermodynamically stable oxide that occupies a distinct position within the broader family of spinel-related materials. As a wide-band-gap insulator, it exhibits robust electronic characteristics that make it a subject of interest for specialized catalytic and structural research. Its structural versatility is evidenced by the multiple reported configurations found in materials databases, highlighting its complex coordination chemistry.
This compound serves as a key example of how aluminum-based oxides can be tuned for specific chemical environments. By maintaining stability on the convex hull, it provides a reliable framework for studying ion transport and surface reactivity, which are essential for developing next-generation catalytic systems.
Key Properties
Cross-validated computational properties for Aluminum arsenate, aggregated across 5 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 AlAsO4. 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 AlAsO4, 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. |
|---|---|---|---|---|---|
| — | — | 4.04 | 0.0000 | -2.246 | — |
| P3121 (No. 152) | trigonal | 3.88 | 0.0000 | -7.157 | 3.35 |
| Cmmm (No. 65) | orthorhombic | 1.17 | 0.0000 | -2.138 | — |
| I-4 (No. 82) | tetragonal | 4.26 | 0.0131 | -7.144 | 2.84 |
| — | — | 4.13 | 0.0225 | -2.224 | — |
| — | — | 3.39 | 0.0397 | -2.207 | — |
| — | — | 4.51 | 0.0406 | -2.206 | — |
| — | — | 4.15 | 0.0410 | -2.205 | — |
| P3121 (No. 152) | trigonal | 4.09 | 0.0496 | -2.089 | — |
| P3121 (No. 152) | trigonal | 4.09 | 0.0496 | -2.089 | — |
| I-4 (No. 82) | tetragonal | 4.22 | 0.0698 | -2.068 | — |
| I-4 (No. 82) | tetragonal | 4.43 | 0.0760 | -2.062 | — |
Applications
Where Aluminum arsenate is used.
Frequently Asked Questions
Common questions about Aluminum arsenate, answered from cross-validated data.
What is AlAsO4?
Aluminum arsenate is a stable, insulating oxide material utilized in advanced chemical research and catalytic studies.
What is AlAsO4 used for?
What is the band gap of AlAsO4?
Is AlAsO4 a metal, semiconductor, or insulator?
Is AlAsO4 thermodynamically stable?
What is the crystal structure of AlAsO4?
What is the density of AlAsO4?
How many polymorphs of AlAsO4 are known?
What elements does AlAsO4 contain?
Where does the data for AlAsO4 come from?
How It Compares
Within the spinel oxide catalysts class.
While many spinel-related oxides like NiO and CuO are prized for their metallic or semiconducting properties and redox activity, AlAsO4 stands out as a wide-gap insulator. Unlike the highly conductive perovskite-structured LaNiO3 or the common dielectric MgAl2O4, this compound offers a unique combination of structural stability and insulating behavior that differentiates it from the more transition-metal-rich members of its class.
Related Compounds
Other Spinel Oxide Catalysts in the database.
Data sources & attribution
- 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)
- 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)
- alexandria — Data from Alexandria. Cite: Schmidt et al., npj Comput. Mater. 10, 200 (2024). (CC-BY-4.0)
- cod — Data from the Crystallography Open Database (crystallography.net/cod/). Cite: Grazulis et al., J. Appl. Cryst. 42, 726 (2009). (CC0-1.0)
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