Li2VO3
Li2VO3 is a semiconducting lithium oxide compound that is considered a promising candidate for synthesis due to its favorable thermodynamic stability.
About Li2VO3
Li2VO3 is a semiconducting member of the lithium oxide family that occupies a position near the thermodynamic stability hull, suggesting it is a viable candidate for experimental synthesis. Its unique electronic structure makes it an intriguing subject for researchers investigating new pathways for ion transport and electrochemical activity.
As a material with multiple documented structural configurations, it represents a versatile building block within inorganic chemistry. Its potential utility is driven by the interplay between its lithium-rich composition and the redox-active nature of the vanadium centers, which are central to its role in modern materials science.
Key Properties
Cross-validated computational properties for Li2VO3, 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 Li2VO3. 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 Li2VO3, 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 | 1.70 | 0.0225 | -7.102 | 3.46 |
| — | — | 1.65 | 0.0231 | -2.450 | — |
| C2/m (No. 12) | monoclinic | 1.75 | 0.0239 | -7.100 | 3.47 |
| Immm (No. 71) | orthorhombic | 0.00 | 0.0303 | -2.511 | — |
| — | — | 1.44 | 0.0420 | -2.431 | — |
| P-1 (No. 2) | triclinic | 0.00 | 0.0552 | -2.486 | — |
| — | — | 0.83 | 0.0581 | -2.415 | — |
| C2/m (No. 12) | monoclinic | 0.00 | 0.0601 | -2.481 | — |
| P-1 (No. 2) | triclinic | — | — | — | 3.59 |
| P-1 (No. 2) | triclinic | — | — | — | 3.46 |
| C2/m (No. 12) | monoclinic | — | — | — | 3.57 |
| C2/m (No. 12) | monoclinic | — | — | — | 3.72 |
Applications
Where Li2VO3 is used.
Frequently Asked Questions
Common questions about Li2VO3, answered from cross-validated data.
What is Li2VO3?
Li2VO3 is a semiconducting lithium oxide compound that is considered a promising candidate for synthesis due to its favorable thermodynamic stability.
What is Li2VO3 used for?
What is the band gap of Li2VO3?
Is Li2VO3 a metal, semiconductor, or insulator?
Is Li2VO3 thermodynamically stable?
What is the crystal structure of Li2VO3?
What is the density of Li2VO3?
How many polymorphs of Li2VO3 are known?
What elements does Li2VO3 contain?
Where does the data for Li2VO3 come from?
How It Compares
Within the lithium oxides class.
Within the broad class of lithium oxides, Li2VO3 sits alongside well-characterized energy materials like LiCoO2 and LiMn2O4. While those compounds are industry standards for cathode applications, Li2VO3 offers a distinct structural and electronic profile, positioning it as a specialized alternative to more common oxides like Li2TiO3 or Li2O in experimental research.
Related Compounds
Other Lithium 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.
Analyze Li2VO3 in the Lattice Graph platform
Polymorph comparison, confidence scoring, supply-chain risk, and patent monitoring — across 85 source databases.
Explore the Platform →