LiV3O6
Lithium trivanadate
Lithium trivanadate is a crystalline inorganic compound composed of lithium, vanadium, and oxygen. It is primarily studied for its electrochemical properties and potential utility as an electrode material in advanced energy storage systems.
Overview
Key Properties
Cross-validated computational properties for LiV3O6, 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.
0.36–1.15 eV
Range across DFT structures
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.
0.038 eV/atom
Best (lowest) across sources
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.
Metastable
2 DFT sources
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
8
3 databases, 3 space groups
Crystallography
Reported Structures
Lowest-energy structures reported for LiV3O6, 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. |
|---|---|---|---|---|---|
| P1 (No. 1) | triclinic | 1.15 | 0.0376 | -8.368 | 4.11 |
| C2/m (No. 12) | monoclinic | 0.36 | 0.1290 | -8.277 | 3.75 |
| P1 (No. 1) | triclinic | 0.00 | 3.1807 | -5.225 | 4.12 |
| C2/m (No. 12) | — | — | — | — | — |
| P1 (No. 1) | Triclinic | — | — | — | 4.11 |
| P1 (No. 1) | Triclinic | — | — | — | 4.56 |
| R3 (No. 146) | — | — | — | — | — |
| P1 (No. 1) | Triclinic | — | — | — | 4.33 |
Uses
Applications
Where LiV3O6 is used.
Lithium-ion battery researchCathode material developmentSolid-state ionics
Reference
Frequently Asked Questions
Common questions about LiV3O6, answered from cross-validated data.
What is LiV3O6?
Lithium trivanadate is a crystalline inorganic compound composed of lithium, vanadium, and oxygen. It is primarily studied for its electrochemical properties and potential utility as an electrode material in advanced energy storage systems.
What is LiV3O6 used for?
LiV3O6 is used in lithium-ion battery research, cathode material development, and solid-state ionics.
What is the band gap of LiV3O6?
LiV3O6 has a DFT-computed band gap of 0.36–1.15 eV across 8 reported structures.
Is LiV3O6 a metal, semiconductor, or insulator?
With a band gap up to 1.15 eV it is a semiconductor.
Is LiV3O6 thermodynamically stable?
LiV3O6 has a lowest energy above hull of 0.038 eV/atom (metastable).
What is the crystal structure of LiV3O6?
The lowest-energy reported polymorph of LiV3O6 is triclinic symmetry, space group P1 (No. 1).
What is the density of LiV3O6?
The computed density of the ground-state structure of LiV3O6 is 4.11 g/cm³.
How many polymorphs of LiV3O6 are known?
8 structures of LiV3O6 are reported across 3 databases, spanning 3 distinct space groups.
What elements does LiV3O6 contain?
LiV3O6 contains Li, O, and V (3 elements).
Where does the data for LiV3O6 come from?
LiV3O6 data is cross-referenced from materials_project, jarvis, mpaloe.
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Related Compounds
Other Lithium Oxides in the database.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- jarvis — Data from JARVIS (NIST). Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020).
- mpaloe — Data from mpaloe.
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