Na2VO3
Na2VO3 is a metastable semiconducting oxide composed of sodium, vanadium, and oxygen.
About Na2VO3
Na2VO3 is a semiconducting material characterized by its metastable nature. As a complex oxide, it represents a unique arrangement of sodium, vanadium, and oxygen atoms that requires careful synthesis conditions to stabilize.
Its electronic properties make it a subject of interest for researchers investigating new functional materials. The compound is part of a broader field of vanadium-based oxides that are frequently explored for their diverse electrochemical and structural behaviors.
Key Properties
Cross-validated computational properties for Na2VO3, 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 Na2VO3. 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 Na2VO3, 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. |
|---|---|---|---|---|---|
| Pnma (No. 62) | orthorhombic | 0.69 | 0.0000 | -2.278 | — |
| Cmc21 (No. 36) | orthorhombic | 0.31 | 0.0000 | -2.260 | — |
| Fdd2 (No. 43) | orthorhombic | 0.08 | 0.0000 | -2.237 | — |
| C2/m (No. 12) | monoclinic | 0.00 | 0.0000 | -2.255 | — |
| C2/m (No. 12) | monoclinic | 0.00 | 0.0000 | -2.242 | — |
| Pnma (No. 62) | orthorhombic | 2.36 | 0.0438 | -6.697 | 3.12 |
| Cmc21 (No. 36) | orthorhombic | 1.78 | 0.0487 | -6.692 | 2.73 |
| C2/m (No. 12) | monoclinic | 1.82 | 0.0706 | -6.670 | 3.55 |
| — | — | 1.72 | 0.0723 | -2.251 | — |
| Fddd (No. 70) | orthorhombic | 1.53 | 0.0950 | -6.646 | 3.67 |
| Fdd2 (No. 43) | orthorhombic | 1.85 | 0.1837 | -6.557 | 3.61 |
| C2/m (No. 12) | monoclinic | — | — | — | 3.82 |
Synthesis Routes
Literature-extracted synthesis procedures targeting Na2VO3.
Applications
Where Na2VO3 is used.
Frequently Asked Questions
Common questions about Na2VO3, answered from cross-validated data.
What is Na2VO3?
Na2VO3 is a metastable semiconducting oxide composed of sodium, vanadium, and oxygen.
What is Na2VO3 used for?
What is the band gap of Na2VO3?
Is Na2VO3 a metal, semiconductor, or insulator?
Is Na2VO3 thermodynamically stable?
What is the crystal structure of Na2VO3?
How many polymorphs of Na2VO3 are known?
How is Na2VO3 synthesized?
What elements does Na2VO3 contain?
Where does the data for Na2VO3 come from?
How It Compares
As a metastable semiconducting oxide, Na2VO3 serves as an intriguing case study within the broader landscape of vanadium-based materials, where structural diversity is often driven by the oxidation state of the vanadium center and the surrounding alkali metal coordination.
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)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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