Li2NbS3
This compound is a lithium-based ternary sulfide material characterized by its layered crystal structure. It is primarily investigated for its potential as a solid-state electrolyte or electrode material in advanced energy storage systems.
LiNbS
Overview
Key Properties
Cross-validated computational properties for Li2NbS3, 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.
0.23 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.
0.058 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.
10
3 databases, 3 space groups
Crystallography
Reported Structures
Lowest-energy structures reported for Li2NbS3, 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 | 0.23 | 0.0585 | -5.788 | 3.29 |
| C2/c (No. 15) | monoclinic | 0.23 | 0.0594 | -5.787 | 3.29 |
| C2/m (No. 12) | monoclinic | 0.00 | 0.0830 | -5.764 | 3.33 |
| C2/c (No. 15) | Monoclinic | — | — | — | 3.29 |
| C2/c (No. 15) | Monoclinic | — | — | — | 3.34 |
| C2/c (No. 15) | Monoclinic | — | — | — | 3.32 |
| P-1 (No. 2) | Triclinic | — | — | — | 3.29 |
| P-1 (No. 2) | Triclinic | — | — | — | 3.32 |
| C2/m (No. 12) | — | — | — | — | — |
| P-1 (No. 2) | Triclinic | — | — | — | 3.33 |
Uses
Applications
Where Li2NbS3 is used.
Solid-state battery researchLithium-ion battery developmentMaterials science research
Reference
Frequently Asked Questions
Common questions about Li2NbS3, answered from cross-validated data.
What is Li2NbS3?
This compound is a lithium-based ternary sulfide material characterized by its layered crystal structure. It is primarily investigated for its potential as a solid-state electrolyte or electrode material in advanced energy storage systems.
More questions
What is Li2NbS3 used for?
Li2NbS3 is used in solid-state battery research, lithium-ion battery development, and materials science research.
What is the band gap of Li2NbS3?
Li2NbS3 has a DFT-computed band gap of 0.23 eV across 10 reported structures.
Is Li2NbS3 a metal, semiconductor, or insulator?
With a band gap up to 0.23 eV it is a semiconductor.
Is Li2NbS3 thermodynamically stable?
Li2NbS3 has a lowest energy above hull of 0.058 eV/atom (metastable).
What is the crystal structure of Li2NbS3?
The lowest-energy reported polymorph of Li2NbS3 is triclinic symmetry, space group P-1 (No. 2).
What is the density of Li2NbS3?
The computed density of the ground-state structure of Li2NbS3 is 3.29 g/cm³.
How many polymorphs of Li2NbS3 are known?
10 structures of Li2NbS3 are reported across 3 databases, spanning 3 distinct space groups.
What elements does Li2NbS3 contain?
Li2NbS3 contains Li, Nb, and S (3 elements).
Where does the data for Li2NbS3 come from?
Li2NbS3 data is cross-referenced from materials_project, mpaloe, jarvis.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- mpaloe — Data from mpaloe.
- jarvis — Data from JARVIS (NIST). Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020).
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