CaV2O5
CaV2O5 is a thermodynamically stable, semiconducting ternary oxide known for its structural diversity and potential in electronic material applications.
About CaV2O5
CaV2O5 is a thermodynamically stable oxide that occupies a position on the convex hull, indicating robust structural integrity. As a semiconducting material, it offers interesting electronic properties derived from the interaction between calcium and vanadium-oxygen frameworks.
Its status as a data-rich compound, supported by numerous reported structural configurations, makes it a significant subject for researchers investigating vanadium-based oxides. This stability and electronic character suggest potential utility in functional material design where predictable phase behavior is required.
Key Properties
Cross-validated computational properties for CaV2O5, 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 CaV2O5. 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 CaV2O5, 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. |
|---|---|---|---|---|---|
| Pmmn (No. 59) | orthorhombic | 0.00 | 0.0000 | -8.416 | 3.67 |
| — | — | 1.58 | 0.0160 | -2.775 | — |
| Cmcm (No. 63) | orthorhombic | 2.17 | 0.0428 | -8.373 | 3.05 |
| Pmmn (No. 59) | orthorhombic | 0.30 | 0.0447 | -2.802 | — |
| Cmcm (No. 63) | orthorhombic | 0.56 | 0.1172 | -2.729 | — |
| Cmcm (No. 63) | orthorhombic | 0.56 | 0.1196 | -2.727 | — |
| Pmmn (No. 59) | orthorhombic | — | — | — | 3.57 |
| Pmmn (No. 59) | orthorhombic | — | — | — | 3.48 |
| Cmcm (No. 63) | orthorhombic | — | — | — | 3.32 |
| Pmmn (No. 59) | orthorhombic | — | — | — | 3.80 |
| Cmcm (No. 63) | orthorhombic | — | — | — | 3.05 |
| Cmcm (No. 63) | orthorhombic | — | — | — | 3.12 |
Applications
Where CaV2O5 is used.
Frequently Asked Questions
Common questions about CaV2O5, answered from cross-validated data.
What is CaV2O5?
CaV2O5 is a thermodynamically stable, semiconducting ternary oxide known for its structural diversity and potential in electronic material applications.
What is CaV2O5 used for?
What is the band gap of CaV2O5?
Is CaV2O5 a metal, semiconductor, or insulator?
Is CaV2O5 thermodynamically stable?
What is the crystal structure of CaV2O5?
What is the density of CaV2O5?
How many polymorphs of CaV2O5 are known?
What elements does CaV2O5 contain?
Where does the data for CaV2O5 come from?
How It Compares
As a distinct vanadium-based oxide, CaV2O5 serves as a foundational example of stable ternary systems. While it stands as a unique representative in this context, its thermodynamic stability and semiconducting nature provide a benchmark for evaluating similar complex oxides in the broader landscape of inorganic materials.
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)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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