LiAlVO4
LiAlVO4 is a semiconducting, metastable layered oxide containing lithium, aluminum, and vanadium.
About LiAlVO4
LiAlVO4 is a complex layered lithium transition-metal oxide that exhibits semiconducting electronic properties. As a metastable phase, it represents an intriguing subject for structural studies within the broader family of lithium-based oxides, offering unique coordination environments for its constituent ions.
Its significance lies in its potential utility for electrochemical applications where structural flexibility and ion mobility are critical. Researchers investigate this compound to understand how the incorporation of aluminum into the vanadium-lithium framework influences its overall stability and electronic behavior.
Key Properties
Cross-validated computational properties for LiAlVO4, 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 LiAlVO4. 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 LiAlVO4, 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. |
|---|---|---|---|---|---|
| Imma (No. 74) | orthorhombic | 1.72 | 0.0416 | -7.742 | 3.53 |
| C2/m (No. 12) | monoclinic | 1.75 | 0.0453 | -7.738 | 3.53 |
| P4322 (No. 95) | tetragonal | 1.71 | 0.0492 | -7.734 | 3.59 |
| Pnma (No. 62) | orthorhombic | 1.51 | 0.0590 | -7.725 | 3.54 |
| Pnma (No. 62) | orthorhombic | 0.00 | 0.0590 | -2.773 | — |
| Imma (No. 74) | orthorhombic | 0.00 | 0.0635 | -2.769 | — |
| R3 (No. 146) | trigonal | 0.33 | 0.0750 | -7.709 | 2.72 |
| R-3 (No. 148) | trigonal | 0.37 | 0.0790 | -7.705 | 2.72 |
| P6222 (No. 180) | hexagonal | 1.74 | 0.0925 | -7.691 | 2.33 |
| P1 (No. 1) | triclinic | 1.41 | 0.0981 | -7.686 | 3.43 |
| P6222 (No. 180) | hexagonal | 0.17 | 0.1580 | -2.674 | — |
| P6222 (No. 180) | hexagonal | 0.18 | 0.1727 | -2.660 | — |
Applications
Where LiAlVO4 is used.
Frequently Asked Questions
Common questions about LiAlVO4, answered from cross-validated data.
What is LiAlVO4?
LiAlVO4 is a semiconducting, metastable layered oxide containing lithium, aluminum, and vanadium.
What is LiAlVO4 used for?
What is the band gap of LiAlVO4?
Is LiAlVO4 a metal, semiconductor, or insulator?
Is LiAlVO4 thermodynamically stable?
What is the crystal structure of LiAlVO4?
What is the density of LiAlVO4?
How many polymorphs of LiAlVO4 are known?
What elements does LiAlVO4 contain?
Where does the data for LiAlVO4 come from?
How It Compares
Within the layered lithium transition-metal oxides class.
Within the class of layered lithium transition-metal oxides, LiAlVO4 serves as a specialized structural variant compared to more conventional cathode materials like LiCoO2 or LiNiO2. While those siblings are widely utilized for their robust performance in commercial batteries, LiAlVO4 is distinguished by its metastable nature and the specific role of aluminum in modifying the electronic landscape of the vanadium-oxide host lattice.
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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