NbAlO4
NbAlO4 is a thermodynamically stable, insulating oxide catalyst used in advanced material synthesis and surface chemistry applications.
About NbAlO4
NbAlO4 is a thermodynamically stable oxide that occupies a distinct position within the spinel oxide catalyst family. Characterized by its wide-gap insulating electronic structure, it offers a robust framework for surface-mediated chemical reactions where electronic localization is critical for performance. The material has been extensively documented across multiple structural databases, reflecting its significant interest in materials science research. Its stability on the convex hull suggests a high degree of structural integrity, making it a reliable candidate for demanding catalytic environments where structural durability is paramount. By leveraging its unique oxide lattice, researchers utilize this compound to explore pathways for selective chemical transformations that require stable, non-conductive support architectures.
Key Properties
Cross-validated computational properties for NbAlO4, 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 NbAlO4. 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 NbAlO4, 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. |
|---|---|---|---|---|---|
| — | — | 3.56 | 0.0000 | -3.047 | — |
| C2/m (No. 12) | monoclinic | 3.38 | 0.0000 | -8.833 | 4.27 |
| C2/m (No. 12) | monoclinic | 3.37 | 0.0000 | -2.978 | — |
| — | — | 3.60 | 0.0027 | -3.044 | — |
| C2/m (No. 12) | monoclinic | 2.76 | 0.0144 | -8.818 | 4.17 |
| C2/m (No. 12) | monoclinic | 2.73 | 0.0361 | -2.942 | — |
| C2/m (No. 12) | monoclinic | 2.74 | 0.0375 | -8.795 | 4.16 |
| — | — | 3.13 | 0.0409 | -3.006 | — |
| C2/m (No. 12) | monoclinic | 2.88 | 0.0475 | -8.785 | 4.15 |
| Cm (No. 8) | monoclinic | 2.60 | 0.0510 | -8.782 | 4.16 |
| I-4m2 (No. 119) | tetragonal | 1.59 | 0.0757 | -2.902 | — |
| — | — | 3.03 | 0.1216 | -2.925 | — |
Synthesis Routes
Literature-extracted synthesis procedures targeting NbAlO4.
Applications
Where NbAlO4 is used.
Frequently Asked Questions
Common questions about NbAlO4, answered from cross-validated data.
What is NbAlO4?
NbAlO4 is a thermodynamically stable, insulating oxide catalyst used in advanced material synthesis and surface chemistry applications.
What is NbAlO4 used for?
What is the band gap of NbAlO4?
Is NbAlO4 a metal, semiconductor, or insulator?
Is NbAlO4 thermodynamically stable?
What is the crystal structure of NbAlO4?
What is the density of NbAlO4?
How many polymorphs of NbAlO4 are known?
How is NbAlO4 synthesized?
What elements does NbAlO4 contain?
Where does the data for NbAlO4 come from?
How It Compares
Within the spinel oxide catalysts class.
Within the broader class of spinel and related oxide catalysts, NbAlO4 serves as a specialized alternative to more common transition metal oxides like CuO or NiO. Unlike the highly conductive or redox-active perovskites such as LaNiO3, NbAlO4 acts as a stable, insulating scaffold, providing a different chemical environment compared to the widely used MgAl2O4 or Al2O3 supports.
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)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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