Li3VS4
Lithium vanadium sulfide
Lithium vanadium sulfide is a solid-state material characterized by its ionic conductivity. It is primarily researched as a potential electrolyte component for advanced battery technologies.
LiSV
Overview
Key Properties
Cross-validated computational properties for Li3VS4, 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.
1.09–1.96 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.
0.000 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.
On hull (stable)
2 DFT sources
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
15
3 databases, 5 space groups
Crystallography
Reported Structures
Lowest-energy structures reported for Li3VS4, 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-43m (No. 215) | cubic | 1.96 | 0.0000 | -5.280 | 1.59 |
| Pmn21 (No. 31) | orthorhombic | 1.70 | 0.0368 | -5.243 | 1.97 |
| P-421c (No. 114) | tetragonal | 1.44 | 0.0697 | -5.211 | 2.23 |
| Fdd2 (No. 43) | orthorhombic | 1.35 | 0.0731 | -5.207 | 2.22 |
| P21/c (No. 14) | monoclinic | 1.09 | 0.0880 | -5.192 | 2.10 |
| P-43m (No. 215) | — | — | — | — | — |
| P-43m (No. 215) | Cubic | — | — | — | 1.57 |
| P-43m (No. 215) | Cubic | — | — | — | 1.60 |
| P-43m (No. 215) | Cubic | — | — | — | 1.59 |
| Pmn21 (No. 31) | Orthorhombic | — | — | — | 1.97 |
| Pmn21 (No. 31) | Orthorhombic | — | — | — | 2.02 |
| P21/c (No. 14) | Monoclinic | — | — | — | 2.14 |
Uses
Applications
Where Li3VS4 is used.
Solid-state batteriesEnergy storage researchElectrochemical devices
Reference
Frequently Asked Questions
Common questions about Li3VS4, answered from cross-validated data.
What is Li3VS4?
Lithium vanadium sulfide is a solid-state material characterized by its ionic conductivity. It is primarily researched as a potential electrolyte component for advanced battery technologies.
More questions
What is Li3VS4 used for?
Li3VS4 is used in solid-state batteries, energy storage research, and electrochemical devices.
What is the band gap of Li3VS4?
Li3VS4 has a DFT-computed band gap of 1.09–1.96 eV across 15 reported structures.
Is Li3VS4 a metal, semiconductor, or insulator?
With a band gap up to 1.96 eV it is a semiconductor.
Is Li3VS4 thermodynamically stable?
Yes — Li3VS4 sits on the convex hull (energy above hull 0 eV/atom), i.e. on hull (stable).
What is the crystal structure of Li3VS4?
The lowest-energy reported polymorph of Li3VS4 is cubic symmetry, space group P-43m (No. 215).
What is the density of Li3VS4?
The computed density of the ground-state structure of Li3VS4 is 1.59 g/cm³.
How many polymorphs of Li3VS4 are known?
15 structures of Li3VS4 are reported across 3 databases, spanning 5 distinct space groups.
What elements does Li3VS4 contain?
Li3VS4 contains Li, S, and V (3 elements).
Where does the data for Li3VS4 come from?
Li3VS4 data is cross-referenced from materials_project, jarvis, mpaloe.
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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