NaNbS2
NaNbS2 is a stable semiconducting ternary sulfide compound characterized by multiple structural variations.
About NaNbS2
NaNbS2 is a ternary sulfide compound that exhibits semiconducting electronic behavior. As a thermodynamically stable material located on the convex hull, it represents a robust phase within its chemical system, making it a subject of interest for fundamental materials research.
Its structural versatility is evidenced by multiple reported configurations across various databases. This diversity in atomic arrangement suggests a complex landscape for potential material optimization and functional exploration in electronic or energy-related contexts.
Key Properties
Cross-validated computational properties for NaNbS2, 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 NaNbS2. 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 NaNbS2, 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. |
|---|---|---|---|---|---|
| — | — | 0.86 | 0.0000 | -1.388 | — |
| P63/mmc (No. 194) | hexagonal | 0.75 | 0.0000 | -1.340 | — |
| P63/mmc (No. 194) | hexagonal | 0.62 | 0.0000 | -6.383 | 4.15 |
| — | — | 0.00 | 0.1507 | -1.237 | — |
| — | — | 0.00 | 0.1652 | -1.223 | — |
| P63/mmc (No. 194) | hexagonal | — | — | — | 4.15 |
| P63/mmc (No. 194) | hexagonal | — | — | — | 4.10 |
| P63/mmc (No. 194) | hexagonal | — | — | — | 4.20 |
| P63/mmc (No. 194) | hexagonal | — | — | — | 4.15 |
Applications
Where NaNbS2 is used.
Frequently Asked Questions
Common questions about NaNbS2, answered from cross-validated data.
What is NaNbS2?
NaNbS2 is a stable semiconducting ternary sulfide compound characterized by multiple structural variations.
What is NaNbS2 used for?
What is the band gap of NaNbS2?
Is NaNbS2 a metal, semiconductor, or insulator?
Is NaNbS2 thermodynamically stable?
What is the crystal structure of NaNbS2?
How many polymorphs of NaNbS2 are known?
What elements does NaNbS2 contain?
Where does the data for NaNbS2 come from?
How It Compares
As a standalone entry in this context, NaNbS2 serves as a foundational example of a stable ternary sulfide, providing a benchmark for exploring the electronic properties of alkali-metal niobium sulfides.
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)
Analyze NaNbS2 in the Lattice Graph platform
Polymorph comparison, confidence scoring, supply-chain risk, and patent monitoring — across 85 source databases.
Explore the Platform →