TaAlO4
TaAlO4 is a thermodynamically stable, wide-gap insulating oxide utilized in advanced catalytic research.
About TaAlO4
TaAlO4 is a complex oxide that sits firmly on the convex hull, indicating significant thermodynamic stability. As a wide-gap insulating material, it offers a unique electronic environment that distinguishes it from more conductive metallic oxides, making it a subject of interest for specialized catalytic applications.
The compound is characterized by a diverse structural landscape, with numerous reported configurations across major materials databases. Its stability and insulating nature allow it to serve as a durable scaffold or active component in high-performance chemical processing environments.
Key Properties
Cross-validated computational properties for TaAlO4, 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 TaAlO4. 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 TaAlO4, 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. |
|---|---|---|---|---|---|
| — | — | 4.16 | 0.0000 | -3.221 | — |
| C2/m (No. 12) | monoclinic | 4.10 | 0.0000 | -3.163 | — |
| Pbcn (No. 60) | orthorhombic | 3.28 | 0.0000 | -9.312 | 7.51 |
| C2/m (No. 12) | monoclinic | 4.07 | 0.0107 | -9.301 | 6.40 |
| — | — | 3.45 | 0.0192 | -3.202 | — |
| — | — | 3.78 | 0.0258 | -3.196 | — |
| Cmmm (No. 65) | orthorhombic | 1.88 | 0.0326 | -3.131 | — |
| I41md (No. 109) | tetragonal | 2.59 | 0.0663 | -9.246 | 7.08 |
| Cmmm (No. 65) | orthorhombic | 1.82 | 0.0785 | -9.234 | 7.08 |
| — | — | 4.03 | 0.1072 | -3.114 | — |
| P4/mmm (No. 123) | tetragonal | 0.00 | 1.0282 | -8.284 | 2.49 |
| Cmmm (No. 65) | orthorhombic | — | — | — | 7.61 |
Synthesis Routes
Literature-extracted synthesis procedures targeting TaAlO4.
Applications
Where TaAlO4 is used.
Frequently Asked Questions
Common questions about TaAlO4, answered from cross-validated data.
What is TaAlO4?
TaAlO4 is a thermodynamically stable, wide-gap insulating oxide utilized in advanced catalytic research.
What is TaAlO4 used for?
What is the band gap of TaAlO4?
Is TaAlO4 a metal, semiconductor, or insulator?
Is TaAlO4 thermodynamically stable?
What is the crystal structure of TaAlO4?
What is the density of TaAlO4?
How many polymorphs of TaAlO4 are known?
How is TaAlO4 synthesized?
What elements does TaAlO4 contain?
Where does the data for TaAlO4 come from?
How It Compares
Within the spinel oxide catalysts class.
Within the broader family of spinel oxides and related catalytic materials, TaAlO4 occupies a niche distinct from transition metal-rich oxides like CuO or NiO. Unlike the highly conductive or redox-active perovskites such as LaNiO3 or LaMnO3, TaAlO4 provides a stable, insulating framework that contrasts with the more traditional spinel structures like MgAl2O4, offering researchers a different pathway for tailoring catalytic surface properties.
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)
- jarvis — Data from JARVIS (jarvis.nist.gov), NIST. Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020). (LicenseRef-US-Gov-PD)
- materials_project — Data from the Materials Project (materialsproject.org). Cite: Jain et al., APL Materials 1, 011002 (2013). (CC-BY-4.0)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
- 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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