NaNbS6
NaNbS6 is a stable semiconducting compound composed of sodium, niobium, and sulfur.
About NaNbS6
NaNbS6 is a semiconducting ternary sulfide that exists as a thermodynamically stable phase on the convex hull. Its structural integrity and electronic properties make it a subject of interest for researchers investigating complex chalcogenide systems.
Due to its stability and electronic nature, this compound serves as a valuable model for understanding the interplay between alkali metals and transition metal sulfides. It is frequently evaluated in studies focusing on solid-state chemistry and the synthesis of new functional materials.
Key Properties
Cross-validated computational properties for NaNbS6, 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 NaNbS6. 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 NaNbS6, 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. |
|---|---|---|---|---|---|
| Cc (No. 9) | monoclinic | 1.88 | 0.0000 | -5.541 | 2.95 |
| Cc (No. 9) | monoclinic | 1.65 | 0.0000 | -0.734 | — |
| — | — | 0.00 | 0.1670 | -0.646 | — |
| C2/c (No. 15) | monoclinic | 0.61 | 0.2493 | -5.292 | 2.33 |
| Cc (No. 9) | monoclinic | — | — | — | 2.91 |
| Cc (No. 9) | monoclinic | — | — | — | 2.95 |
| Cc (No. 9) | monoclinic | — | — | — | 2.88 |
Applications
Where NaNbS6 is used.
Frequently Asked Questions
Common questions about NaNbS6, answered from cross-validated data.
What is NaNbS6?
NaNbS6 is a stable semiconducting compound composed of sodium, niobium, and sulfur.
What is NaNbS6 used for?
What is the band gap of NaNbS6?
Is NaNbS6 a metal, semiconductor, or insulator?
Is NaNbS6 thermodynamically stable?
What is the crystal structure of NaNbS6?
What is the density of NaNbS6?
How many polymorphs of NaNbS6 are known?
What elements does NaNbS6 contain?
Where does the data for NaNbS6 come from?
How It Compares
As a thermodynamically stable member of the sodium-niobium-sulfur system, NaNbS6 represents a well-defined structural configuration that provides a baseline for exploring the wider landscape of ternary sulfides.
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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