NaVO3
Sodium metavanadate · Sodium vanadium trioxide
Sodium metavanadate is a stable, insulating inorganic salt frequently utilized as a chemical intermediate and industrial catalyst precursor.
About Sodium metavanadate
Sodium metavanadate is a stable inorganic compound that exists as a wide-gap insulator. Its position on the thermodynamic convex hull highlights its structural reliability, making it a well-documented material with numerous reported crystalline arrangements across various databases.
This compound serves as a critical precursor in the production of vanadium-based chemicals and pigments. Its insulating electronic character and chemical stability allow it to function effectively in complex reaction environments, particularly where controlled oxidation states are required.
Key Properties
Cross-validated computational properties for Sodium metavanadate, 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 NaVO3. 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 NaVO3, 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. |
|---|---|---|---|---|---|
| C2/c (No. 15) | monoclinic | 3.24 | 0.0000 | -7.430 | 2.93 |
| C2/c (No. 15) | monoclinic | 3.02 | 0.0000 | -2.456 | — |
| C2/c (No. 15) | monoclinic | 3.02 | 0.0000 | -2.456 | — |
| Pnma (No. 62) | orthorhombic | 2.83 | 0.0000 | -2.457 | — |
| Pnma (No. 62) | orthorhombic | 2.83 | 0.0000 | -2.445 | — |
| Pm-3m (No. 221) | cubic | 0.07 | 0.0000 | -2.326 | — |
| — | — | 0.00 | 0.0000 | -2.475 | — |
| Pnma (No. 62) | orthorhombic | 3.04 | 0.0058 | -7.424 | 2.95 |
| C2/c (No. 15) | monoclinic | 3.22 | 0.0429 | -7.387 | 2.56 |
| Ibam (No. 72) | orthorhombic | 3.21 | 0.0430 | -7.387 | 2.56 |
| — | — | 3.15 | 0.1137 | -2.361 | — |
| — | — | 3.27 | 0.1172 | -2.358 | — |
Synthesis Routes
Literature-extracted synthesis procedures targeting NaVO3.
Applications
Where Sodium metavanadate is used.
Frequently Asked Questions
Common questions about Sodium metavanadate, answered from cross-validated data.
What is NaVO3?
Sodium metavanadate is a stable, insulating inorganic salt frequently utilized as a chemical intermediate and industrial catalyst precursor.
What is NaVO3 used for?
What is the band gap of NaVO3?
Is NaVO3 a metal, semiconductor, or insulator?
Is NaVO3 thermodynamically stable?
What is the crystal structure of NaVO3?
What is the density of NaVO3?
How many polymorphs of NaVO3 are known?
How is NaVO3 synthesized?
What elements does NaVO3 contain?
Where does the data for NaVO3 come from?
How It Compares
As a standalone representative of its chemical family, sodium metavanadate serves as a fundamental benchmark for vanadium-based salts, providing a stable, well-characterized platform for studying the coordination chemistry of vanadium in an oxygen-rich environment.
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)
- jarvis — Data from JARVIS (jarvis.nist.gov), NIST. Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020). (LicenseRef-US-Gov-PD)
- 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)
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