Na6ZnS4
Na6ZnS4 is a thermodynamically stable semiconducting sulfide compound composed of sodium, zinc, and sulfur.
About Na6ZnS4
Na6ZnS4 is a complex sulfide compound containing sodium, zinc, and sulfur. As a thermodynamically stable phase located on the convex hull, it represents a robust configuration of these elements that is well-supported by structural data across multiple databases.
This material exhibits semiconducting electronic properties, making it an interesting candidate for research into chalcogenide-based electronics. Its stable nature suggests potential for reliable performance in specialized solid-state applications where precise electronic control is required.
Key Properties
Cross-validated computational properties for Na6ZnS4, 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 Na6ZnS4. 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 Na6ZnS4, 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. |
|---|---|---|---|---|---|
| — | — | 2.25 | 0.0000 | -1.215 | — |
| P63mc (No. 186) | hexagonal | 2.24 | 0.0000 | -1.175 | — |
| P63mc (No. 186) | hexagonal | 2.24 | 0.0000 | -1.175 | — |
| P63mc (No. 186) | hexagonal | 2.16 | 0.0000 | -6.918 | 2.35 |
| P63mc (No. 186) | hexagonal | — | — | — | 2.33 |
| P63mc (No. 186) | hexagonal | — | — | — | 2.27 |
| P63mc (No. 186) | hexagonal | — | — | — | 2.34 |
Applications
Where Na6ZnS4 is used.
Frequently Asked Questions
Common questions about Na6ZnS4, answered from cross-validated data.
What is Na6ZnS4?
Na6ZnS4 is a thermodynamically stable semiconducting sulfide compound composed of sodium, zinc, and sulfur.
What is Na6ZnS4 used for?
What is the band gap of Na6ZnS4?
Is Na6ZnS4 a metal, semiconductor, or insulator?
Is Na6ZnS4 thermodynamically stable?
What is the crystal structure of Na6ZnS4?
How many polymorphs of Na6ZnS4 are known?
What elements does Na6ZnS4 contain?
Where does the data for Na6ZnS4 come from?
How It Compares
As a distinct sulfide phase, Na6ZnS4 serves as a foundational example of sodium-zinc-sulfur chemistry. Without direct structural siblings in this specific grouping, it stands as a unique reference point for understanding how alkali metal incorporation influences the semiconducting behavior of zinc-sulfur networks.
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.
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