V2P2O7
vanadium pyrophosphate · divanadium pyrophosphate
V2P2O7 is a semiconducting vanadium pyrophosphate that serves as a structurally stable framework for various chemical and materials science applications.
About vanadium pyrophosphate
V2P2O7 is a semiconducting transition-metal phosphate known for its structural versatility. As a near-hull phase, it is considered a synthesizable material that holds significant interest for researchers investigating the interplay between vanadium redox centers and phosphate frameworks.
This compound serves as a critical subject in the study of complex oxides, particularly where the coordination environment of the transition metal dictates its electronic behavior. Its stability profile makes it a compelling candidate for further exploration in advanced material design and chemical processing.
Key Properties
Cross-validated computational properties for vanadium pyrophosphate, 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 V2P2O7. 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 V2P2O7, 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. |
|---|---|---|---|---|---|
| — | — | 2.88 | 0.0000 | -2.603 | — |
| — | — | 2.90 | 0.0038 | -2.599 | — |
| P21/c (No. 14) | monoclinic | 2.79 | 0.0247 | -8.375 | 3.59 |
| C2/m (No. 12) | monoclinic | 0.00 | 0.0294 | -8.370 | 3.55 |
| P41 (No. 76) | tetragonal | 2.79 | 0.0982 | -8.302 | 3.64 |
| P21/c (No. 14) | monoclinic | 1.32 | 0.1261 | -2.154 | — |
| C2/m (No. 12) | monoclinic | 1.11 | 0.1297 | -2.150 | — |
| C2/m (No. 12) | monoclinic | 1.12 | 0.1349 | -2.145 | — |
| C2/m (No. 12) | monoclinic | — | — | — | 3.55 |
| C2/m (No. 12) | monoclinic | — | — | — | 3.67 |
| C2/m (No. 12) | monoclinic | — | — | — | 3.87 |
| P21/c (No. 14) | monoclinic | — | — | — | 3.91 |
Applications
Where vanadium pyrophosphate is used.
Frequently Asked Questions
Common questions about vanadium pyrophosphate, answered from cross-validated data.
What is V2P2O7?
V2P2O7 is a semiconducting vanadium pyrophosphate that serves as a structurally stable framework for various chemical and materials science applications.
What is V2P2O7 used for?
What is the band gap of V2P2O7?
Is V2P2O7 a metal, semiconductor, or insulator?
Is V2P2O7 thermodynamically stable?
What is the crystal structure of V2P2O7?
What is the density of V2P2O7?
How many polymorphs of V2P2O7 are known?
What elements does V2P2O7 contain?
Where does the data for V2P2O7 come from?
How It Compares
Within the transition-metal phosphates class.
Within the diverse family of transition-metal phosphates, V2P2O7 occupies a distinct niche compared to the olivine-structured battery materials like LiFePO4 or LiMnPO4. While those lithium-containing compounds are primarily optimized for ion mobility and energy storage, V2P2O7 shares more structural commonality with pyrophosphates like TiP2O7, focusing on rigid framework stability rather than rapid cation intercalation.
Related Compounds
Other Transition-Metal Phosphates in the database.
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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