K3V3O8
K3V3O8 is a stable semiconducting potassium vanadium oxide used in materials science research.
About K3V3O8
K3V3O8 is a complex potassium vanadium oxide that exists as a thermodynamically stable phase on the convex hull. Its electronic character as a semiconductor makes it an interesting subject for materials research, particularly in the study of transition metal oxides where structural flexibility is key.
The compound is characterized by its robust stability, which is supported by multiple reported structural configurations across various databases. This stability profile suggests potential utility in electrochemical applications or as a precursor in the synthesis of functional materials.
Key Properties
Cross-validated computational properties for K3V3O8, 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 K3V3O8. 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 K3V3O8, 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. |
|---|---|---|---|---|---|
| P-3m1 (No. 164) | trigonal | 1.86 | 0.0000 | -7.445 | 3.25 |
| — | — | 1.80 | 0.0000 | -2.413 | — |
| P-3m1 (No. 164) | trigonal | 0.00 | 0.0007 | -2.500 | — |
| P-3m1 (No. 164) | trigonal | — | — | — | 3.23 |
| P-3m1 (No. 164) | trigonal | — | — | — | 3.32 |
| P-3m1 (No. 164) | trigonal | — | — | — | 3.16 |
| P-3m1 (No. 164) | trigonal | — | — | — | 3.05 |
Applications
Where K3V3O8 is used.
Frequently Asked Questions
Common questions about K3V3O8, answered from cross-validated data.
What is K3V3O8?
K3V3O8 is a stable semiconducting potassium vanadium oxide used in materials science research.
What is K3V3O8 used for?
What is the band gap of K3V3O8?
Is K3V3O8 a metal, semiconductor, or insulator?
Is K3V3O8 thermodynamically stable?
What is the crystal structure of K3V3O8?
What is the density of K3V3O8?
How many polymorphs of K3V3O8 are known?
What elements does K3V3O8 contain?
Where does the data for K3V3O8 come from?
How It Compares
As a distinct potassium vanadium oxide, K3V3O8 occupies a unique position within the broader family of vanadium-based compounds. While it lacks direct structural siblings in this specific classification, it serves as a representative example of how alkali metal incorporation can stabilize complex vanadium oxide frameworks.
Data sources & attribution
- materials_project — Data from the Materials Project (materialsproject.org). Cite: Jain et al., APL Materials 1, 011002 (2013). (CC-BY-4.0)
- 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)
- jarvis — Data from JARVIS (jarvis.nist.gov), NIST. Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020). (LicenseRef-US-Gov-PD)
- 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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