K2O6PV
This inorganic compound is a complex phosphate containing potassium and vanadium. It is primarily studied for its structural properties in solid-state chemistry and potential electrochemical behavior.
Overview
Key Properties
Cross-validated computational properties for K2O6PV, aggregated across 4 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.
3.37 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)
2 DFT sources
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
4
4 databases, 1 space group
Validation
Cross-Source DFT Agreement
How well independent DFT databases agree on the thermodynamics of K2O6PV. 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.
1.00 / 1.00
Trust tier: medium
Hull SpreadDifference between the highest and lowest energy-above-hull values reported by comparable sources. Smaller spread means less thermodynamic disagreement.
0.000 eV
EAH spread across sources
Sources ComparedNumber and names of computational sources with comparable entries for this formula.
2
materials_project, nomad
Space Group ConsensusWhether independent sources predict the same crystal symmetry for the lowest-energy structure.
All match
Crystallography
Reported Structures
Lowest-energy structures reported for K2O6PV, 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/c (No. 14) | monoclinic | 3.37 | 0.0000 | -7.217 | 2.48 |
| P21/c (No. 14) | — | — | — | — | — |
| — | — | — | — | — | — |
| P21/c (No. 14) | monoclinic | — | — | — | 0.66 |
Uses
Applications
Where K2O6PV is used.
Materials science researchSolid-state chemistry studiesElectrochemical research
Reference
Frequently Asked Questions
Common questions about K2O6PV, answered from cross-validated data.
What is K2O6PV?
This inorganic compound is a complex phosphate containing potassium and vanadium. It is primarily studied for its structural properties in solid-state chemistry and potential electrochemical behavior.
More questions
What is K2O6PV used for?
K2O6PV is used in materials science research, solid-state chemistry studies, and electrochemical research.
What is the band gap of K2O6PV?
K2O6PV has a DFT-computed band gap of 3.37 eV across 4 reported structures.
Is K2O6PV a metal, semiconductor, or insulator?
With a wide band gap up to 3.37 eV it is an insulator / wide-band-gap material.
Is K2O6PV thermodynamically stable?
Yes — K2O6PV sits on the convex hull (energy above hull 0 eV/atom), i.e. on hull (stable).
What is the crystal structure of K2O6PV?
The lowest-energy reported polymorph of K2O6PV is monoclinic symmetry, space group P21/c (No. 14).
What is the density of K2O6PV?
The computed density of the ground-state structure of K2O6PV is 2.48 g/cm³.
How many polymorphs of K2O6PV are known?
4 structures of K2O6PV are reported across 4 databases, spanning 1 distinct space group.
What elements does K2O6PV contain?
K2O6PV contains K, O, P, and V (4 elements).
Where does the data for K2O6PV come from?
K2O6PV data is cross-referenced from materials_project, nomad, alexandria, cod.
Explore
Related Compounds
Other Transition-Metal Phosphates in the database.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- nomad — Data from NOMAD. Cite: Draxl & Scheffler, J. Phys. Mater. 2, 036001 (2019).
- alexandria — Data from alexandria.
- cod — Data from the Crystallography Open Database. Cite: Grazulis et al., Nucleic Acids Res. 40, D420 (2012).
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