V2PO5
V2PO5 is a stable transition-metal phosphate semiconductor that serves as a structural model for advanced inorganic materials.
About V2PO5
V2PO5 is a transition-metal phosphate that exists as a thermodynamically stable phase on the convex hull. Its semiconducting electronic character makes it a subject of interest for researchers investigating new functional materials within the phosphate family. The compound is well-characterized, with multiple reported structural variations across major materials databases. This stability and structural diversity suggest potential utility in electrochemical systems where robust host lattices are required for ion transport or redox activity. As a member of the transition-metal phosphate class, it serves as a fundamental building block for exploring complex oxide frameworks.
Key Properties
Cross-validated computational properties for V2PO5, 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 V2PO5. 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 V2PO5, 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. |
|---|---|---|---|---|---|
| — | — | 0.24 | 0.0000 | -2.650 | — |
| I41/amd (No. 141) | tetragonal | 0.00 | 0.0000 | -8.645 | 3.94 |
| C2/c (No. 15) | monoclinic | 0.16 | 0.0004 | -8.645 | 3.75 |
| I41/amd (No. 141) | tetragonal | 0.00 | 0.0411 | -2.307 | — |
| I41/amd (No. 141) | tetragonal | — | — | — | 3.89 |
| I41/amd (No. 141) | tetragonal | — | — | — | 4.11 |
| I41/amd (No. 141) | tetragonal | — | — | — | 3.75 |
Applications
Where V2PO5 is used.
Frequently Asked Questions
Common questions about V2PO5, answered from cross-validated data.
What is V2PO5?
V2PO5 is a stable transition-metal phosphate semiconductor that serves as a structural model for advanced inorganic materials.
What is V2PO5 used for?
What is the band gap of V2PO5?
Is V2PO5 a metal, semiconductor, or insulator?
Is V2PO5 thermodynamically stable?
What is the crystal structure of V2PO5?
What is the density of V2PO5?
How many polymorphs of V2PO5 are known?
What elements does V2PO5 contain?
Where does the data for V2PO5 come from?
How It Compares
Within the transition-metal phosphates class.
Within the broader class of transition-metal phosphates, V2PO5 occupies a distinct niche compared to well-known battery cathode materials like LiFePO4 or LiMnPO4. While its siblings are frequently studied for their specific lithium-intercalation properties, V2PO5 represents a stable, binary-like phosphate framework that provides a different structural environment for transition metal coordination, contrasting with the more complex pyrophosphate structures like LiFeP2O7 or TiP2O7.
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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