LiVP2HO8
LiVP2HO8 is a metastable, semiconducting vanadium phosphate material investigated for its potential utility as a cathode in lithium-ion battery technologies.
About LiVP2HO8
LiVP2HO8 is a semiconducting member of the vanadium phosphate family of cathode materials. Characterized by its metastable nature, this compound represents a complex structural arrangement involving lithium, vanadium, phosphorus, and hydrogen, offering a unique framework for ion transport in electrochemical systems. Its electronic character positions it as a subject of interest for researchers investigating charge-transfer mechanisms in battery electrodes. The material is primarily studied for its potential to facilitate reversible lithium-ion intercalation, leveraging the redox-active nature of the vanadium center within the phosphate polyanion network. Its structural diversity, evidenced by numerous reported configurations, highlights its versatility as a candidate for high-performance energy storage applications.
Key Properties
Cross-validated computational properties for LiVP2HO8, 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 LiVP2HO8. 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 LiVP2HO8, 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. |
|---|---|---|---|---|---|
| Pc (No. 7) | monoclinic | 0.05 | 0.0000 | -2.220 | — |
| P21 (No. 4) | monoclinic | 0.05 | 0.0001 | -2.220 | — |
| Pc (No. 7) | monoclinic | 0.05 | 0.0087 | -2.211 | — |
| Pc (No. 7) | monoclinic | 1.55 | 0.0442 | -7.469 | 2.93 |
| P21 (No. 4) | monoclinic | 1.48 | 0.0456 | -7.468 | 2.93 |
| P21 (No. 4) | monoclinic | 1.40 | 0.0464 | -7.467 | 2.95 |
| P1 (No. 1) | triclinic | 1.38 | 0.0465 | -7.467 | 2.95 |
| P1 (No. 1) | triclinic | 1.39 | 0.0469 | -7.467 | 2.95 |
| P1 (No. 1) | triclinic | 1.42 | 0.0480 | -7.466 | 2.95 |
| P21 (No. 4) | monoclinic | 1.38 | 0.0487 | -7.465 | 2.96 |
| P1 (No. 1) | triclinic | 1.45 | 0.0495 | -7.464 | 2.96 |
| P1 (No. 1) | triclinic | 1.37 | 0.0505 | -7.463 | 2.95 |
Applications
Where LiVP2HO8 is used.
Frequently Asked Questions
Common questions about LiVP2HO8, answered from cross-validated data.
What is LiVP2HO8?
LiVP2HO8 is a metastable, semiconducting vanadium phosphate material investigated for its potential utility as a cathode in lithium-ion battery technologies.
What is LiVP2HO8 used for?
What is the band gap of LiVP2HO8?
Is LiVP2HO8 a metal, semiconductor, or insulator?
Is LiVP2HO8 thermodynamically stable?
What is the crystal structure of LiVP2HO8?
How many polymorphs of LiVP2HO8 are known?
What elements does LiVP2HO8 contain?
Where does the data for LiVP2HO8 come from?
How It Compares
Within the vanadium phosphate cathodes class.
Within the diverse landscape of vanadium phosphate cathodes, LiVP2HO8 occupies a distinct niche compared to more common phases like LiVP2O7 or LiVPO4. While many siblings in this class are characterized by rigid, anhydrous frameworks, the inclusion of hydrogen in the LiVP2HO8 structure introduces subtle variations in bonding and lattice dynamics that differentiate its electrochemical behavior and thermodynamic stability from its purely inorganic counterparts.
Related Compounds
Other Vanadium Phosphate Cathodes in the database.
Data sources & attribution
- jarvis — Data from JARVIS (jarvis.nist.gov), NIST. Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020). (LicenseRef-US-Gov-PD)
- materials_project — Data from the Materials Project (materialsproject.org). Cite: Jain et al., APL Materials 1, 011002 (2013). (CC-BY-4.0)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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