Na2VPCO7
Na2VPCO7 has a DFT band gap of 2.15 eV across 4 reported structures in 3 space groups; its lowest-energy polymorph is monoclinic (P21/m (No. 11)). Cross-validated across 3 computational databases.
At a glance
Key Properties
Cross-validated computational properties for Na2VPCO7, 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.
2.15 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.
0.000 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.
On hull (stable)
1 DFT source
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
4
3 databases, 3 space groups
Crystallography
Reported Structures
Lowest-energy structures reported for Na2VPCO7, 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. |
|---|---|---|---|---|---|
| P21/m (No. 11) | monoclinic | 2.15 | 0.0000 | -7.519 | 2.66 |
| P21 (No. 4) | monoclinic | 0.00 | 0.0067 | -7.513 | 2.69 |
| P21 (No. 4) | — | — | — | — | — |
| No. 0 | unknown | — | — | — | 1.25 |
Reference
Frequently Asked Questions
Common questions about Na2VPCO7, answered from cross-validated data.
What is the band gap of Na2VPCO7?
Na2VPCO7 has a DFT-computed band gap of 2.15 eV across 4 reported structures.
More questions
Is Na2VPCO7 a metal, semiconductor, or insulator?
With a band gap up to 2.15 eV it is a semiconductor.
Is Na2VPCO7 thermodynamically stable?
Yes — Na2VPCO7 sits on the convex hull (energy above hull 0 eV/atom), i.e. on hull (stable).
What is the crystal structure of Na2VPCO7?
The lowest-energy reported polymorph of Na2VPCO7 is monoclinic symmetry, space group P21/m (No. 11).
What is the density of Na2VPCO7?
The computed density of the ground-state structure of Na2VPCO7 is 2.66 g/cm³.
How many polymorphs of Na2VPCO7 are known?
4 structures of Na2VPCO7 are reported across 3 databases, spanning 3 distinct space groups.
What elements does Na2VPCO7 contain?
Na2VPCO7 contains C, Na, O, P, and V (5 elements).
Where does the data for Na2VPCO7 come from?
Na2VPCO7 data is cross-referenced from materials_project, jarvis, cod.
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).
- jarvis — Data from JARVIS (NIST). Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020).
- cod — Data from the Crystallography Open Database. Cite: Grazulis et al., Nucleic Acids Res. 40, D420 (2012).
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