NaV3O8
NaV3O8 is a thermodynamically stable semiconducting compound composed of sodium, vanadium, and oxygen.
About NaV3O8
NaV3O8 is a complex sodium vanadate that exhibits semiconducting electronic behavior. As a thermodynamically stable phase located on the convex hull, it represents a robust structural arrangement of sodium, vanadium, and oxygen atoms.
This compound is of significant interest for researchers investigating vanadium-based materials for energy storage and catalytic systems. Its structural diversity, evidenced by numerous reported configurations, makes it a versatile candidate for various electrochemical applications.
Key Properties
Cross-validated computational properties for NaV3O8, 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 NaV3O8. 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 NaV3O8, 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. |
|---|---|---|---|---|---|
| P21/m (No. 11) | monoclinic | 1.85 | 0.0000 | -2.433 | — |
| P21/m (No. 11) | monoclinic | 1.84 | 0.0000 | -8.022 | 3.39 |
| P21/m (No. 11) | monoclinic | 1.90 | 0.0224 | -8.000 | 3.17 |
| — | — | 2.01 | 0.0350 | -2.317 | — |
| — | — | 0.00 | 0.0904 | -2.261 | — |
| P21/m (No. 11) | monoclinic | — | — | — | 2.87 |
| P21/m (No. 11) | monoclinic | — | — | — | 3.17 |
| P21/m (No. 11) | monoclinic | — | — | — | 3.46 |
| P21/m (No. 11) | monoclinic | — | — | — | 3.23 |
| P21/m (No. 11) | monoclinic | — | — | — | 3.51 |
| P21/m (No. 11) | monoclinic | — | — | — | 3.30 |
| P21/m (No. 11) | monoclinic | — | — | — | 3.24 |
Synthesis Routes
Literature-extracted synthesis procedures targeting NaV3O8.
Applications
Where NaV3O8 is used.
Frequently Asked Questions
Common questions about NaV3O8, answered from cross-validated data.
What is NaV3O8?
NaV3O8 is a thermodynamically stable semiconducting compound composed of sodium, vanadium, and oxygen.
What is NaV3O8 used for?
What is the band gap of NaV3O8?
Is NaV3O8 a metal, semiconductor, or insulator?
Is NaV3O8 thermodynamically stable?
What is the crystal structure of NaV3O8?
How many polymorphs of NaV3O8 are known?
How is NaV3O8 synthesized?
What elements does NaV3O8 contain?
Where does the data for NaV3O8 come from?
How It Compares
As a standalone member of its structural class in this context, NaV3O8 serves as a foundational example of a stable, semiconducting ternary vanadate, providing a baseline for understanding how structural variations in similar sodium-vanadium-oxygen systems influence electronic and material performance.
Data sources & attribution
- 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)
- 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)
- 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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