Na3VP2O9
This compound is a sodium vanadium phosphate material primarily investigated for its potential as a cathode material in rechargeable batteries. Its structural framework allows for the reversible movement of sodium ions, which is essential for energy storage applications.
Overview
Key Properties
Cross-validated computational properties for Na3VP2O9, 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.
0.43–1.13 eV
Range across DFT structures
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.
0.033 eV/atom
Best (lowest) across sources
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.
Metastable
1 DFT source
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
9
3 databases, 3 space groups
Crystallography
Reported Structures
Lowest-energy structures reported for Na3VP2O9, 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/m (No. 12) | monoclinic | 1.13 | 0.0330 | -7.093 | 2.63 |
| P21/m (No. 11) | monoclinic | 0.43 | 0.0364 | -7.089 | 2.86 |
| No. 0 | unknown | — | — | — | 0.83 |
| C2/m (No. 12) | Monoclinic | — | — | — | 2.63 |
| C2/m (No. 12) | Monoclinic | — | — | — | 2.81 |
| P21/m (No. 11) | Monoclinic | — | — | — | 3.07 |
| C2/m (No. 12) | Monoclinic | — | — | — | 2.69 |
| P21/m (No. 11) | Monoclinic | — | — | — | 2.86 |
| P21/m (No. 11) | Monoclinic | — | — | — | 2.93 |
Uses
Applications
Where Na3VP2O9 is used.
Sodium-ion battery researchElectrochemical energy storage devices
Reference
Frequently Asked Questions
Common questions about Na3VP2O9, answered from cross-validated data.
What is Na3VP2O9?
This compound is a sodium vanadium phosphate material primarily investigated for its potential as a cathode material in rechargeable batteries. Its structural framework allows for the reversible movement of sodium ions, which is essential for energy storage applications.
What is Na3VP2O9 used for?
Na3VP2O9 is used in sodium-ion battery research and electrochemical energy storage devices.
What is the band gap of Na3VP2O9?
Na3VP2O9 has a DFT-computed band gap of 0.43–1.13 eV across 9 reported structures.
Is Na3VP2O9 a metal, semiconductor, or insulator?
With a band gap up to 1.13 eV it is a semiconductor.
Is Na3VP2O9 thermodynamically stable?
Na3VP2O9 has a lowest energy above hull of 0.033 eV/atom (metastable).
What is the crystal structure of Na3VP2O9?
The lowest-energy reported polymorph of Na3VP2O9 is monoclinic symmetry, space group C2/m (No. 12).
What is the density of Na3VP2O9?
The computed density of the ground-state structure of Na3VP2O9 is 2.63 g/cm³.
How many polymorphs of Na3VP2O9 are known?
9 structures of Na3VP2O9 are reported across 3 databases, spanning 3 distinct space groups.
What elements does Na3VP2O9 contain?
Na3VP2O9 contains Na, O, P, and V (4 elements).
Where does the data for Na3VP2O9 come from?
Na3VP2O9 data is cross-referenced from materials_project, cod, mpaloe.
Explore
Related Compounds
Other Vanadium Phosphate Cathodes in the database.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- cod — Data from the Crystallography Open Database. Cite: Grazulis et al., Nucleic Acids Res. 40, D420 (2012).
- mpaloe — Data from mpaloe.
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