K3VO4
potassium orthovanadate · potassium vanadate
Potassium orthovanadate is a stable, insulating inorganic compound primarily used as a chemical precursor and research material.
About potassium orthovanadate
Potassium orthovanadate is a stable inorganic compound characterized by its wide-gap insulating electronic nature. As a member of the orthovanadate family, it remains thermodynamically favored, appearing consistently on the convex hull in computational studies. Its structural reliability and chemical properties make it a subject of interest for researchers investigating vanadium-based oxides. The material is frequently utilized in laboratory settings for the synthesis of complex vanadium-containing phases and as a precursor in solid-state chemistry. Its insulating behavior and stability profile allow it to serve as a foundational component in various experimental material frameworks.
Key Properties
Cross-validated computational properties for potassium orthovanadate, 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 K3VO4. 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 K3VO4, 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. |
|---|---|---|---|---|---|
| — | — | 4.21 | 0.0000 | -2.233 | — |
| P213 (No. 198) | cubic | 4.04 | 0.0000 | -6.312 | 2.72 |
| I-42m (No. 121) | tetragonal | 3.65 | 0.0000 | -2.314 | — |
| — | — | 4.13 | 0.0029 | -2.230 | — |
| I-42m (No. 121) | tetragonal | 3.66 | 0.0144 | -2.299 | — |
| I-42m (No. 121) | tetragonal | 3.63 | 0.0215 | -6.290 | 2.46 |
| — | — | 3.89 | 0.0472 | -2.186 | — |
| — | — | 3.31 | 0.0481 | -2.185 | — |
| — | — | 3.52 | 0.0517 | -2.181 | — |
| — | — | 3.31 | 0.0590 | -2.174 | — |
| — | — | 3.73 | 0.0596 | -2.173 | — |
| P213 (No. 198) | cubic | — | — | — | 2.55 |
Applications
Where potassium orthovanadate is used.
Frequently Asked Questions
Common questions about potassium orthovanadate, answered from cross-validated data.
What is K3VO4?
Potassium orthovanadate is a stable, insulating inorganic compound primarily used as a chemical precursor and research material.
What is K3VO4 used for?
What is the band gap of K3VO4?
Is K3VO4 a metal, semiconductor, or insulator?
Is K3VO4 thermodynamically stable?
What is the crystal structure of K3VO4?
How many polymorphs of K3VO4 are known?
What elements does K3VO4 contain?
Where does the data for K3VO4 come from?
How It Compares
As a standalone representative of its class within this dataset, potassium orthovanadate serves as a benchmark for stability and electronic insulation in vanadium-oxygen systems. Its position on the convex hull highlights its robust thermodynamic nature, providing a reliable reference point for understanding the structural behavior of alkali metal vanadates.
Data sources & attribution
- 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)
- jarvis — Data from JARVIS (jarvis.nist.gov), NIST. Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020). (LicenseRef-US-Gov-PD)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
- cod — Data from the Crystallography Open Database (crystallography.net/cod/). Cite: Grazulis et al., J. Appl. Cryst. 42, 726 (2009). (CC0-1.0)
Analyze K3VO4 in the Lattice Graph platform
Polymorph comparison, confidence scoring, supply-chain risk, and patent monitoring — across 85 source databases.
Explore the Platform →