LiVWO6
LiVWO6 is a metastable semiconducting quaternary oxide containing lithium, vanadium, and tungsten.
About LiVWO6
LiVWO6 is a complex quaternary oxide composed of lithium, vanadium, and tungsten. As a semiconducting material, it exhibits electronic properties that distinguish it from simple binary oxides, making it a subject of interest for researchers investigating multi-component transition metal systems.
Being a metastable phase, this compound represents a specific structural arrangement that exists outside of the primary thermodynamic ground state. Its existence across multiple reported structures highlights the structural flexibility inherent in its atomic composition, providing a unique platform for studying phase stability and synthesis pathways in complex oxides.
Key Properties
Cross-validated computational properties for LiVWO6, 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 LiVWO6. 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 LiVWO6, 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 | 2.75 | 0.0034 | -2.435 | — |
| P-1 (No. 2) | triclinic | 2.87 | 0.0596 | -8.223 | 5.07 |
| Cm (No. 8) | monoclinic | 2.72 | 0.0688 | -8.214 | 5.12 |
| — | — | 2.45 | 0.0817 | -2.324 | — |
| — | — | 2.81 | 0.0959 | -2.309 | — |
| — | — | 2.25 | 0.1142 | -2.291 | — |
| P-1 (No. 2) | triclinic | — | — | — | 5.62 |
| P-1 (No. 2) | triclinic | — | — | — | 5.07 |
| Cm (No. 8) | monoclinic | — | — | — | 5.24 |
| P-1 (No. 2) | triclinic | — | — | — | 5.19 |
| Cm (No. 8) | monoclinic | — | — | — | 5.12 |
| Cm (No. 8) | monoclinic | — | — | — | 5.67 |
Applications
Where LiVWO6 is used.
Frequently Asked Questions
Common questions about LiVWO6, answered from cross-validated data.
What is LiVWO6?
LiVWO6 is a metastable semiconducting quaternary oxide containing lithium, vanadium, and tungsten.
What is LiVWO6 used for?
What is the band gap of LiVWO6?
Is LiVWO6 a metal, semiconductor, or insulator?
Is LiVWO6 thermodynamically stable?
What is the crystal structure of LiVWO6?
How many polymorphs of LiVWO6 are known?
What elements does LiVWO6 contain?
Where does the data for LiVWO6 come from?
How It Compares
As a unique quaternary oxide, LiVWO6 occupies a specialized niche in materials science where the interplay between lithium, vanadium, and tungsten creates a distinct semiconducting framework. Without direct structural siblings in this specific class, it serves as a valuable reference point for understanding how transition metals and alkali metals can be integrated into metastable lattice configurations.
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)
- 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)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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