LiMnVO4
LiMnVO4 is a stable, semiconducting lithium transition-metal oxide investigated for its potential role in next-generation electrochemical energy storage.
About LiMnVO4
LiMnVO4 is a semiconducting member of the layered lithium transition-metal oxide family. Its position on the thermodynamic convex hull highlights its structural stability, making it a subject of significant interest for researchers investigating new electrode materials. The compound's complex chemistry, involving both manganese and vanadium, allows for unique electronic properties that distinguish it from simpler binary or ternary oxides. It is primarily studied for its potential utility in high-performance electrochemical energy storage devices where structural integrity during cycling is paramount. Its ability to maintain a stable framework under various conditions makes it a compelling candidate for further exploration in battery technology.
Key Properties
Cross-validated computational properties for LiMnVO4, 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 LiMnVO4. 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 LiMnVO4, 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 | 2.22 | 0.0000 | -8.079 | 3.76 |
| — | — | 2.20 | 0.0000 | -2.371 | — |
| Imma (No. 74) | orthorhombic | 0.15 | 0.0000 | -2.294 | — |
| Pnma (No. 62) | orthorhombic | 2.14 | 0.0118 | -8.067 | 3.47 |
| Imma (No. 74) | orthorhombic | 0.00 | 0.0123 | -2.282 | — |
| Cmcm (No. 63) | orthorhombic | 0.49 | 0.0175 | -2.276 | — |
| Imma (No. 74) | orthorhombic | 1.64 | 0.0237 | -8.055 | 3.78 |
| Pnma (No. 62) | orthorhombic | 0.78 | 0.0401 | -2.254 | — |
| P4322 (No. 95) | tetragonal | 0.21 | 0.0510 | -2.243 | — |
| P4322 (No. 95) | tetragonal | 1.37 | 0.0614 | -8.017 | 3.79 |
| Imma (No. 74) | orthorhombic | 0.00 | 0.0877 | -7.991 | 3.93 |
| Cmcm (No. 63) | orthorhombic | — | — | — | 3.53 |
Synthesis Routes
Literature-extracted synthesis procedures targeting LiMnVO4.
Applications
Where LiMnVO4 is used.
Frequently Asked Questions
Common questions about LiMnVO4, answered from cross-validated data.
What is LiMnVO4?
LiMnVO4 is a stable, semiconducting lithium transition-metal oxide investigated for its potential role in next-generation electrochemical energy storage.
What is LiMnVO4 used for?
What is the band gap of LiMnVO4?
Is LiMnVO4 a metal, semiconductor, or insulator?
Is LiMnVO4 thermodynamically stable?
What is the crystal structure of LiMnVO4?
What is the density of LiMnVO4?
How many polymorphs of LiMnVO4 are known?
How is LiMnVO4 synthesized?
What elements does LiMnVO4 contain?
Where does the data for LiMnVO4 come from?
How It Compares
Within the layered lithium transition-metal oxides class.
Within the diverse group of layered lithium transition-metal oxides, LiMnVO4 occupies a distinct niche compared to well-established cathode materials like LiCoO2 or LiNiO2. While many siblings in this class, such as LiMn2O4, are widely utilized for their specific spinel or layered architectures, LiMnVO4 offers a different elemental composition that modifies the redox landscape. Its stability profile and electronic characteristics provide a unique alternative to the more traditional manganese-based oxides like Li2MnO3, potentially offering different pathways for ion diffusion and charge compensation.
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)
- 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)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
- cod — Data from the Crystallography Open Database (crystallography.net/cod/). Cite: Grazulis et al., J. Appl. Cryst. 42, 726 (2009). (CC0-1.0)
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