Na3VO4
Sodium orthovanadate · Sodium vanadate
Sodium orthovanadate is a stable, insulating inorganic salt frequently utilized as a chemical reagent and a subject of structural study.
About Sodium orthovanadate
Sodium orthovanadate is a thermodynamically stable inorganic compound that exhibits wide-gap insulating electronic characteristics. Its structural versatility is highlighted by numerous reported configurations across multiple databases, reflecting its significance in fundamental solid-state chemistry.
This material serves as a critical precursor and reference point in the study of vanadium-based oxides. Due to its stability on the convex hull, it remains a focal point for researchers investigating ion mobility and the synthesis of complex functional materials.
Key Properties
Cross-validated computational properties for Sodium orthovanadate, 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 Na3VO4. 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 Na3VO4, 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. |
|---|---|---|---|---|---|
| — | — | 4.20 | 0.0000 | -2.281 | — |
| Pmn21 (No. 31) | orthorhombic | 4.03 | 0.0000 | -6.400 | 2.61 |
| Pmn21 (No. 31) | orthorhombic | 3.88 | 0.0000 | -2.340 | — |
| Pmn21 (No. 31) | orthorhombic | 3.88 | 0.0000 | -2.326 | — |
| I-42m (No. 121) | tetragonal | 3.81 | 0.0000 | -2.320 | — |
| I-42m (No. 121) | tetragonal | 3.78 | 0.0000 | -2.306 | — |
| — | — | 4.17 | 0.0013 | -2.279 | — |
| — | — | 4.15 | 0.0166 | -2.264 | — |
| I-42m (No. 121) | tetragonal | 3.90 | 0.0217 | -6.378 | 2.61 |
| — | — | 4.11 | 0.0300 | -2.251 | — |
| Pbca (No. 61) | orthorhombic | 4.02 | 0.0477 | -6.353 | 2.53 |
| — | — | 3.90 | 0.0538 | -2.227 | — |
Applications
Where Sodium orthovanadate is used.
Frequently Asked Questions
Common questions about Sodium orthovanadate, answered from cross-validated data.
What is Na3VO4?
Sodium orthovanadate is a stable, insulating inorganic salt frequently utilized as a chemical reagent and a subject of structural study.
What is Na3VO4 used for?
What is the band gap of Na3VO4?
Is Na3VO4 a metal, semiconductor, or insulator?
Is Na3VO4 thermodynamically stable?
What is the crystal structure of Na3VO4?
What is the density of Na3VO4?
How many polymorphs of Na3VO4 are known?
What elements does Na3VO4 contain?
Where does the data for Na3VO4 come from?
How It Compares
As a standalone representative of its chemical family, sodium orthovanadate serves as a benchmark for stability and structural integrity within vanadium-based oxide systems, providing a foundation for understanding the broader behavior of alkali metal vanadates.
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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