Li3NbS4
Li3NbS4 is a semiconducting lithium niobium sulfide compound that is theoretically stable enough to be synthesized for research applications.
About Li3NbS4
Li3NbS4 is a ternary sulfide material composed of lithium, niobium, and sulfur. As a semiconducting compound, it occupies a unique position in materials science where its electronic properties are balanced by its structural arrangement.
Because it exists near the thermodynamic hull, the material is considered a viable candidate for synthesis and experimental investigation. Its structural versatility is evidenced by multiple reported configurations, marking it as a significant subject for researchers exploring new sulfide-based frameworks.
Key Properties
Cross-validated computational properties for Li3NbS4, aggregated across 4 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 Li3NbS4. 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 Li3NbS4, 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. |
|---|---|---|---|---|---|
| I-43m (No. 217) | cubic | 1.41 | 0.0015 | -5.444 | 2.93 |
| P-43m (No. 215) | cubic | 2.76 | 0.0077 | -5.437 | 1.81 |
| Pbca (No. 61) | orthorhombic | 2.15 | 0.0576 | -5.388 | 2.26 |
| Fdd2 (No. 43) | orthorhombic | 2.07 | 0.0616 | -5.384 | 2.50 |
| P-43m (No. 215) | cubic | 2.69 | 0.0746 | -1.213 | — |
| Pnma (No. 62) | orthorhombic | 2.09 | 0.0783 | -5.367 | 2.35 |
| — | — | 1.78 | 0.1152 | -1.174 | — |
| Pnma (No. 62) | orthorhombic | — | — | — | 2.37 |
| Pnma (No. 62) | orthorhombic | — | — | — | 2.35 |
| Pnma (No. 62) | orthorhombic | — | — | — | 2.39 |
| I-43m (No. 217) | cubic | — | — | — | 2.92 |
| P-43m (No. 215) | cubic | — | — | — | 1.77 |
Applications
Where Li3NbS4 is used.
Frequently Asked Questions
Common questions about Li3NbS4, answered from cross-validated data.
What is Li3NbS4?
Li3NbS4 is a semiconducting lithium niobium sulfide compound that is theoretically stable enough to be synthesized for research applications.
What is Li3NbS4 used for?
What is the band gap of Li3NbS4?
Is Li3NbS4 a metal, semiconductor, or insulator?
Is Li3NbS4 thermodynamically stable?
What is the crystal structure of Li3NbS4?
What is the density of Li3NbS4?
How many polymorphs of Li3NbS4 are known?
What elements does Li3NbS4 contain?
Where does the data for Li3NbS4 come from?
How It Compares
As a distinct lithium-containing sulfide, Li3NbS4 represents a specialized entry in the broader landscape of complex chalcogenides. While it stands as a unique composition, it contributes to the growing body of knowledge regarding how niobium-sulfur frameworks can host lithium ions, providing a foundation for future comparative studies within the sulfide materials class.
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)
- 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)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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