Na3VS3O
Na3VS3O is a semiconducting polyanion material investigated for its potential application as a cathode in sodium-ion energy storage systems.
About Na3VS3O
Na3VS3O is a complex polyanion compound belonging to the sulfate cathode class, characterized by its semiconducting electronic nature. As a multi-element system involving sodium, vanadium, sulfur, and oxygen, it represents a specialized structural configuration within the broader landscape of energy storage materials. Its existence is documented across multiple databases, highlighting its role in ongoing materials discovery research. While it is currently identified as being above the thermodynamic hull, such materials are frequently investigated to understand the limits of structural stability and phase formation in battery chemistries. This compound serves as a focal point for researchers aiming to optimize cathode performance through the manipulation of polyanionic frameworks. Its unique stoichiometry allows for the exploration of diverse redox pathways, which are critical for advancing the efficiency and longevity of sodium-based electrochemical devices.
Key Properties
Cross-validated computational properties for Na3VS3O, 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 Na3VS3O. 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 Na3VS3O, 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. |
|---|---|---|---|---|---|
| Cmc21 (No. 36) | orthorhombic | 1.87 | 0.0000 | -1.506 | — |
| Pnma (No. 62) | orthorhombic | 1.78 | 0.0002 | -1.506 | — |
| — | — | 2.15 | 0.0072 | -1.459 | — |
| — | — | 2.13 | 0.0076 | -1.459 | — |
| Cmc21 (No. 36) | orthorhombic | 2.03 | 0.1104 | -5.233 | 2.20 |
| Pnma (No. 62) | orthorhombic | 1.81 | 0.1106 | -5.233 | 2.20 |
| Cmc21 (No. 36) | orthorhombic | — | — | — | 2.26 |
| Cmc21 (No. 36) | orthorhombic | — | — | — | 2.27 |
| Pnma (No. 62) | orthorhombic | — | — | — | 2.20 |
| Cmc21 (No. 36) | orthorhombic | — | — | — | 2.27 |
| Cmc21 (No. 36) | orthorhombic | — | — | — | 2.24 |
| Cmc21 (No. 36) | orthorhombic | — | — | — | 2.20 |
Applications
Where Na3VS3O is used.
Frequently Asked Questions
Common questions about Na3VS3O, answered from cross-validated data.
What is Na3VS3O?
Na3VS3O is a semiconducting polyanion material investigated for its potential application as a cathode in sodium-ion energy storage systems.
What is Na3VS3O used for?
What is the band gap of Na3VS3O?
Is Na3VS3O a metal, semiconductor, or insulator?
Is Na3VS3O thermodynamically stable?
What is the crystal structure of Na3VS3O?
How many polymorphs of Na3VS3O are known?
What elements does Na3VS3O contain?
Where does the data for Na3VS3O come from?
How It Compares
Within the polyanion sulfate cathodes class.
Within the diverse family of polyanion sulfate cathodes, Na3VS3O occupies a distinct position compared to more established members like LiFeSO4F. While LiFeSO4F is widely recognized for its robust stability and practical utility in lithium systems, Na3VS3O represents a more experimental frontier in sodium-ion research. Unlike the highly stable configurations found in other class members like Na6O2S6V2, this compound presents a unique challenge due to its thermodynamic positioning, making it a subject of interest for those studying metastable phases in high-capacity cathode development.
Related Compounds
Other Polyanion Sulfate Cathodes in the database.
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)
- 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)
- 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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