Ca2V2O7
calcium pyrovanadate · dicalcium pyrovanadate
Calcium pyrovanadate is a stable, semiconducting inorganic oxide known for its structural diversity and potential in electronic and catalytic research.
About calcium pyrovanadate
Calcium pyrovanadate is a thermodynamically stable oxide that occupies a key position on the convex hull, indicating robust structural integrity. As a semiconducting material, it offers a unique electronic profile that makes it a subject of interest for researchers investigating complex oxide systems.
Its structural versatility is highlighted by multiple reported configurations across various databases. This diversity in atomic arrangement allows for tailored physical properties, positioning the compound as a valuable candidate for specialized applications in materials science and solid-state chemistry.
Key Properties
Cross-validated computational properties for calcium pyrovanadate, 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 Ca2V2O7. 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 Ca2V2O7, 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. |
|---|---|---|---|---|---|
| — | — | 3.20 | 0.0000 | -2.864 | — |
| P-1 (No. 2) | triclinic | 2.96 | 0.0000 | -8.073 | 3.35 |
| P-1 (No. 2) | triclinic | 2.66 | 0.0000 | -2.990 | — |
| — | — | 3.16 | 0.0073 | -2.856 | — |
| — | — | 0.23 | 0.1528 | -2.711 | — |
| — | — | 1.13 | 0.3363 | -2.527 | — |
| P-1 (No. 2) | triclinic | — | — | — | 3.50 |
| P-1 (No. 2) | triclinic | — | — | — | 3.24 |
| P-1 (No. 2) | triclinic | — | — | — | 3.32 |
Synthesis Routes
Literature-extracted synthesis procedures targeting Ca2V2O7.
Applications
Where calcium pyrovanadate is used.
Frequently Asked Questions
Common questions about calcium pyrovanadate, answered from cross-validated data.
What is Ca2V2O7?
Calcium pyrovanadate is a stable, semiconducting inorganic oxide known for its structural diversity and potential in electronic and catalytic research.
What is Ca2V2O7 used for?
What is the band gap of Ca2V2O7?
Is Ca2V2O7 a metal, semiconductor, or insulator?
Is Ca2V2O7 thermodynamically stable?
What is the crystal structure of Ca2V2O7?
What is the density of Ca2V2O7?
How many polymorphs of Ca2V2O7 are known?
How is Ca2V2O7 synthesized?
What elements does Ca2V2O7 contain?
Where does the data for Ca2V2O7 come from?
How It Compares
As a distinct member of the calcium-vanadium-oxygen system, this compound serves as a fundamental reference point for understanding the phase stability and electronic behavior of pyrovanadates. It represents a well-defined structural archetype that provides essential insights into how stoichiometry influences the semiconducting characteristics of mixed-metal oxides.
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.
Analyze Ca2V2O7 in the Lattice Graph platform
Polymorph comparison, confidence scoring, supply-chain risk, and patent monitoring — across 85 source databases.
Explore the Platform →