VPO5
VPO5 is a thermodynamically stable transition-metal phosphate semiconductor used in materials research.
About VPO5
VPO5 is a transition-metal phosphate that exhibits semiconducting electronic behavior. As a thermodynamically stable phase located on the convex hull, it represents a robust structural framework within the broader family of phosphate-based materials. The compound is characterized by significant structural diversity, supported by a wealth of reported data across multiple databases. Its stable nature and electronic properties make it a subject of interest for researchers investigating ion-conducting pathways and catalytic frameworks. The material serves as a foundational building block in the study of complex oxide systems, where the interplay between vanadium and phosphorus coordination environments dictates its functional utility.
Key Properties
Cross-validated computational properties for VPO5, 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 VPO5. 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 VPO5, 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. |
|---|---|---|---|---|---|
| P4/n (No. 85) | tetragonal | 2.28 | 0.0000 | -8.107 | 3.44 |
| — | — | 2.15 | 0.0000 | -2.414 | — |
| P21/c (No. 14) | monoclinic | 1.56 | 0.0000 | -2.346 | — |
| Cc (No. 9) | monoclinic | 1.59 | 0.0006 | -2.345 | — |
| Pnma (No. 62) | orthorhombic | 1.60 | 0.0012 | -2.345 | — |
| Pnma (No. 62) | orthorhombic | 1.90 | 0.0020 | -8.105 | 3.26 |
| P42/mbc (No. 135) | tetragonal | 1.96 | 0.0022 | -8.105 | 2.80 |
| Cc (No. 9) | monoclinic | 1.94 | 0.0023 | -8.105 | 3.32 |
| P4/n (No. 85) | tetragonal | 1.86 | 0.0041 | -2.342 | — |
| — | — | 2.25 | 0.0042 | -2.410 | — |
| P21/c (No. 14) | monoclinic | 1.80 | 0.0058 | -8.102 | 2.63 |
| Cc (No. 9) | monoclinic | 1.59 | 0.0078 | -2.338 | — |
Applications
Where VPO5 is used.
Frequently Asked Questions
Common questions about VPO5, answered from cross-validated data.
What is VPO5?
VPO5 is a thermodynamically stable transition-metal phosphate semiconductor used in materials research.
What is VPO5 used for?
What is the band gap of VPO5?
Is VPO5 a metal, semiconductor, or insulator?
Is VPO5 thermodynamically stable?
What is the crystal structure of VPO5?
How many polymorphs of VPO5 are known?
What elements does VPO5 contain?
Where does the data for VPO5 come from?
How It Compares
Within the transition-metal phosphates class.
Within the class of transition-metal phosphates, VPO5 occupies a distinct position compared to battery-relevant materials like LiFePO4 or LiMnPO4. While many of its siblings are primarily studied for their lithium-intercalation capabilities, VPO5 provides a different structural template that highlights the versatility of vanadium-based frameworks in contrast to the olivine-type structures seen in iron or cobalt phosphates.
Related Compounds
Other Transition-Metal Phosphates in the database.
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)
Analyze VPO5 in the Lattice Graph platform
Polymorph comparison, confidence scoring, supply-chain risk, and patent monitoring — across 85 source databases.
Explore the Platform →