Li2AlVO4
Li2AlVO4 is a semiconducting, metastable layered oxide containing lithium, aluminum, and vanadium, primarily researched for its potential applications in battery technology.
About Li2AlVO4
Li2AlVO4 is a complex layered lithium transition-metal oxide that exhibits semiconducting electronic properties. As a metastable phase, it represents a unique structural configuration within the broader family of lithium-based oxides, offering researchers a distinct platform for investigating ion mobility and redox behavior.
This compound is primarily studied for its potential role in energy storage technologies. By incorporating aluminum alongside vanadium within the oxide framework, it aims to balance structural stability with electrochemical performance, making it a relevant candidate for fundamental studies in solid-state electrochemistry.
Key Properties
Cross-validated computational properties for Li2AlVO4, 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 Li2AlVO4. 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 Li2AlVO4, 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. |
|---|---|---|---|---|---|
| P-1 (No. 2) | triclinic | 1.66 | 0.0316 | -7.319 | 3.62 |
| Pc (No. 7) | monoclinic | 2.37 | 0.0891 | -7.261 | 2.89 |
| Pmn21 (No. 31) | orthorhombic | 2.19 | 0.0961 | -7.254 | 2.92 |
| P21/c (No. 14) | monoclinic | 2.33 | 0.0963 | -7.254 | 2.83 |
| Pna21 (No. 33) | orthorhombic | 2.24 | 0.0976 | -7.253 | 2.90 |
| Pna21 (No. 33) | orthorhombic | 2.50 | 0.0993 | -7.251 | 2.83 |
| Pmn21 (No. 31) | orthorhombic | 0.63 | 0.1444 | -2.600 | — |
| Pc (No. 7) | monoclinic | 0.69 | 0.1589 | -2.585 | — |
| C2221 (No. 20) | orthorhombic | 2.17 | 0.1600 | -7.190 | 2.77 |
| Pmn21 (No. 31) | orthorhombic | 0.67 | 0.1638 | -2.580 | — |
| Pmn21 (No. 31) | orthorhombic | — | — | — | 2.92 |
| P21/c (No. 14) | monoclinic | — | — | — | 2.94 |
Applications
Where Li2AlVO4 is used.
Frequently Asked Questions
Common questions about Li2AlVO4, answered from cross-validated data.
What is Li2AlVO4?
Li2AlVO4 is a semiconducting, metastable layered oxide containing lithium, aluminum, and vanadium, primarily researched for its potential applications in battery technology.
What is Li2AlVO4 used for?
What is the band gap of Li2AlVO4?
Is Li2AlVO4 a metal, semiconductor, or insulator?
Is Li2AlVO4 thermodynamically stable?
What is the crystal structure of Li2AlVO4?
What is the density of Li2AlVO4?
How many polymorphs of Li2AlVO4 are known?
What elements does Li2AlVO4 contain?
Where does the data for Li2AlVO4 come from?
How It Compares
Within the layered lithium transition-metal oxides class.
Within the diverse class of layered lithium transition-metal oxides, Li2AlVO4 occupies a specialized niche compared to more conventional, commercially established materials like LiCoO2 or LiMn2O4. While those siblings are widely utilized for their robust cycling characteristics, Li2AlVO4 is distinguished by its metastable nature and unique elemental composition, positioning it as a research-grade material rather than a standard industrial cathode component.
Related Compounds
Other Layered Lithium Transition-Metal Oxides 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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