CaV2O6
CaV2O6 is a thermodynamically stable semiconducting calcium vanadate used in materials science research.
About CaV2O6
CaV2O6 is a thermodynamically stable inorganic compound that sits firmly on the convex hull, indicating high structural integrity. As a semiconducting material, it offers unique electronic properties that make it a subject of interest for researchers investigating transition metal oxides.
The compound is characterized by a high degree of structural diversity, with multiple reported configurations across various databases. This versatility in its crystalline arrangement highlights its importance in fundamental materials science and potential solid-state applications.
Key Properties
Cross-validated computational properties for CaV2O6, 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 CaV2O6. 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 CaV2O6, 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. |
|---|---|---|---|---|---|
| — | — | 3.03 | 0.0000 | -2.654 | — |
| C2/m (No. 12) | monoclinic | 2.88 | 0.0000 | -8.240 | 3.12 |
| C2/m (No. 12) | monoclinic | 2.59 | 0.0000 | -2.774 | — |
| — | — | 2.48 | 0.0262 | -2.628 | — |
| — | — | 2.62 | 0.0435 | -2.610 | — |
| — | — | 2.00 | 0.0517 | -2.602 | — |
| — | — | 2.59 | 0.0647 | -2.589 | — |
| Pmn21 (No. 31) | orthorhombic | 1.54 | 0.1319 | -8.108 | 3.62 |
| C2/m (No. 12) | monoclinic | — | — | — | 3.12 |
| C2/m (No. 12) | monoclinic | — | — | — | 2.94 |
| Pmn21 (No. 31) | orthorhombic | — | — | — | 3.62 |
| C2/m (No. 12) | monoclinic | — | — | — | 2.88 |
Synthesis Routes
Literature-extracted synthesis procedures targeting CaV2O6.
Applications
Where CaV2O6 is used.
Frequently Asked Questions
Common questions about CaV2O6, answered from cross-validated data.
What is CaV2O6?
CaV2O6 is a thermodynamically stable semiconducting calcium vanadate used in materials science research.
What is CaV2O6 used for?
What is the band gap of CaV2O6?
Is CaV2O6 a metal, semiconductor, or insulator?
Is CaV2O6 thermodynamically stable?
What is the crystal structure of CaV2O6?
What is the density of CaV2O6?
How many polymorphs of CaV2O6 are known?
How is CaV2O6 synthesized?
What elements does CaV2O6 contain?
Where does the data for CaV2O6 come from?
How It Compares
As a thermodynamically stable semiconducting oxide, CaV2O6 represents a robust member of the broader family of calcium vanadates, serving as a reliable baseline for studying vanadium-based coordination chemistry and electronic transport phenomena.
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.
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