Li2NbS3
Li2NbS3 is a metastable semiconducting compound containing lithium, niobium, and sulfur that is primarily studied for its structural complexity.
About Li2NbS3
Li2NbS3 is a ternary sulfide compound composed of lithium, niobium, and sulfur. As a semiconducting material, it represents a complex structural arrangement that has been characterized across multiple crystallographic databases, reflecting significant interest in its atomic configuration.
Because it is classified as a metastable phase, this compound offers unique pathways for synthesis and structural transformation. Its electronic nature makes it a subject of investigation for those studying the intersection of transition metal sulfides and lithium-ion mobility.
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.
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 Li2NbS3. 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 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 | 0.22 | 0.0594 | -5.787 | 3.29 |
| C2/m (No. 12) | monoclinic | 0.00 | 0.0628 | -1.272 | — |
| C2/m (No. 12) | monoclinic | 0.00 | 0.0830 | -5.764 | 3.33 |
| P-1 (No. 2) | triclinic | — | — | — | 3.33 |
| C2/c (No. 15) | monoclinic | — | — | — | 3.32 |
| P-1 (No. 2) | triclinic | — | — | — | 3.32 |
| C2/c (No. 15) | monoclinic | — | — | — | 3.29 |
| C2/c (No. 15) | monoclinic | — | — | — | 3.34 |
| P-1 (No. 2) | triclinic | — | — | — | 3.29 |
Applications
Where Li2NbS3 is used.
Frequently Asked Questions
Common questions about Li2NbS3, answered from cross-validated data.
What is Li2NbS3?
Li2NbS3 is a metastable semiconducting compound containing lithium, niobium, and sulfur that is primarily studied for its structural complexity.
What is Li2NbS3 used for?
What is the band gap of Li2NbS3?
Is Li2NbS3 a metal, semiconductor, or insulator?
Is Li2NbS3 thermodynamically stable?
What is the crystal structure of Li2NbS3?
What is the density of Li2NbS3?
How many polymorphs of Li2NbS3 are known?
What elements does Li2NbS3 contain?
Where does the data for Li2NbS3 come from?
How It Compares
As a distinct ternary sulfide, Li2NbS3 occupies a specialized niche within the broader landscape of lithium-based chalcogenides. It serves as a representative example of how transition metal-sulfur frameworks can be tuned to achieve semiconducting behavior in metastable configurations.
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)
- 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.
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