LiVPO4
LiVPO4 is a thermodynamically stable vanadium phosphate compound primarily investigated as a potential cathode material for high-performance battery systems.
About LiVPO4
LiVPO4 is a significant member of the vanadium phosphate cathode family, characterized by its wide-band-gap insulating electronic nature. As a thermodynamically stable phase residing on the convex hull, it represents a robust structural candidate for electrochemical applications.
This material benefits from extensive research, with numerous reported structures documented across major databases. Its stability and structural versatility make it a compelling subject for researchers focused on improving the performance and longevity of next-generation battery technologies.
Key Properties
Cross-validated computational properties for LiVPO4, aggregated across 2 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 LiVPO4. 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 LiVPO4, 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. |
|---|---|---|---|---|---|
| Cmcm (No. 63) | orthorhombic | 2.60 | 0.0000 | -7.814 | 3.43 |
| Pnma (No. 62) | orthorhombic | 1.37 | 0.0000 | -2.290 | — |
| Fdd2 (No. 43) | orthorhombic | 0.81 | 0.0000 | -2.219 | — |
| R-3 (No. 148) | trigonal | 0.49 | 0.0000 | -2.258 | — |
| P21/c (No. 14) | monoclinic | 0.29 | 0.0000 | -2.209 | — |
| Pnma (No. 62) | orthorhombic | 1.26 | 0.0063 | -7.808 | 3.31 |
| Pbcn (No. 60) | orthorhombic | 2.67 | 0.0098 | -7.804 | 3.42 |
| Pna21 (No. 33) | orthorhombic | 2.67 | 0.0107 | -7.803 | 3.41 |
| Pnma (No. 62) | orthorhombic | 2.57 | 0.0206 | -7.793 | 3.42 |
| R-3 (No. 148) | trigonal | 2.57 | 0.0530 | -7.761 | 3.02 |
| P31c (No. 159) | trigonal | 2.53 | 0.0646 | -7.749 | 3.18 |
| Imma (No. 74) | orthorhombic | 1.90 | 0.0710 | -7.743 | 3.73 |
Applications
Where LiVPO4 is used.
Frequently Asked Questions
Common questions about LiVPO4, answered from cross-validated data.
What is LiVPO4?
LiVPO4 is a thermodynamically stable vanadium phosphate compound primarily investigated as a potential cathode material for high-performance battery systems.
What is LiVPO4 used for?
What is the band gap of LiVPO4?
Is LiVPO4 a metal, semiconductor, or insulator?
Is LiVPO4 thermodynamically stable?
What is the crystal structure of LiVPO4?
What is the density of LiVPO4?
How many polymorphs of LiVPO4 are known?
What elements does LiVPO4 contain?
Where does the data for LiVPO4 come from?
How It Compares
Within the vanadium phosphate cathodes class.
Within the diverse landscape of vanadium phosphate cathodes, LiVPO4 stands out for its thermodynamic stability compared to more complex or hydrated variants like LiVP2HO8 or LiVP3HO10. While siblings such as LiVPO5 or LiVP2O7 offer different structural frameworks for ion transport, LiVPO4 provides a uniquely stable baseline that facilitates fundamental studies into cathode behavior.
Related Compounds
Other Vanadium Phosphate Cathodes 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)
- 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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