LiNbS2
LiNbS2 is a thermodynamically stable semiconducting material composed of lithium, niobium, and sulfur.
About LiNbS2
LiNbS2 is a semiconducting ternary compound composed of lithium, niobium, and sulfur. It is recognized for its thermodynamic stability, as it resides on the convex hull, indicating a robust structural configuration that is favorable under standard conditions.
This material is of significant interest in materials science due to its electronic properties and the versatility of its structural arrangements. With multiple reported structures across research databases, it serves as a valuable subject for investigating intercalation chemistry and electronic behavior in layered transition metal chalcogenides.
Key Properties
Cross-validated computational properties for LiNbS2, aggregated across 5 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 LiNbS2. 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 LiNbS2, 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. |
|---|---|---|---|---|---|
| — | — | 0.98 | 0.0000 | -1.456 | — |
| P63/mmc (No. 194) | hexagonal | 0.79 | 0.0000 | -1.428 | — |
| P63/mmc (No. 194) | hexagonal | 0.71 | 0.0000 | -6.626 | 4.27 |
| — | — | 0.00 | 0.1482 | -1.308 | — |
| — | — | 0.00 | 0.1861 | -1.270 | — |
| P63/mmc (No. 194) | hexagonal | — | — | — | 4.26 |
| P63/mmc (No. 194) | hexagonal | — | — | — | 4.27 |
| P63/mmc (No. 194) | hexagonal | — | — | — | 4.39 |
| P63/mmc (No. 194) | hexagonal | — | — | — | 4.24 |
Applications
Where LiNbS2 is used.
Frequently Asked Questions
Common questions about LiNbS2, answered from cross-validated data.
What is LiNbS2?
LiNbS2 is a thermodynamically stable semiconducting material composed of lithium, niobium, and sulfur.
What is LiNbS2 used for?
What is the band gap of LiNbS2?
Is LiNbS2 a metal, semiconductor, or insulator?
Is LiNbS2 thermodynamically stable?
What is the crystal structure of LiNbS2?
How many polymorphs of LiNbS2 are known?
What elements does LiNbS2 contain?
Where does the data for LiNbS2 come from?
How It Compares
As a stable semiconducting ternary sulfide, LiNbS2 represents a distinct structural archetype within the broader landscape of lithium-containing chalcogenides, serving as a foundational example of how lithium integration influences the electronic landscape of niobium-based systems.
Data sources & attribution
- 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)
- 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)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
- cod — Data from the Crystallography Open Database (crystallography.net/cod/). Cite: Grazulis et al., J. Appl. Cryst. 42, 726 (2009). (CC0-1.0)
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