Na2ZnS2
Na2ZnS2 is a semiconducting ternary sulfide compound that is considered likely to be synthesizable due to its favorable thermodynamic stability.
About Na2ZnS2
Na2ZnS2 is a ternary sulfide compound composed of sodium, zinc, and sulfur. As a semiconducting material, it occupies a unique position in solid-state chemistry, characterized by its near-hull thermodynamic stability which suggests it is a viable target for experimental synthesis and structural characterization.
With multiple reported structures across major databases, this compound is a subject of interest for researchers exploring new chalcogenide frameworks. Its electronic properties and structural flexibility make it a relevant candidate for investigations into functional inorganic materials.
Key Properties
Cross-validated computational properties for Na2ZnS2, 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 Na2ZnS2. 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 Na2ZnS2, 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. |
|---|---|---|---|---|---|
| P21/c (No. 14) | monoclinic | 2.38 | 0.0003 | -1.098 | — |
| — | — | — | 0.0015 | -1.145 | — |
| P21/c (No. 14) | monoclinic | 2.33 | 0.0028 | -7.590 | 2.78 |
| Ibam (No. 72) | orthorhombic | 2.37 | 0.0068 | -7.586 | 2.80 |
| Ibam (No. 72) | orthorhombic | 2.52 | 0.0070 | -1.091 | — |
| — | — | 2.33 | 0.0238 | -1.122 | — |
| Pbca (No. 61) | orthorhombic | 2.12 | 0.0289 | -7.564 | 2.58 |
| P21/c (No. 14) | monoclinic | — | — | — | 2.74 |
| P21/c (No. 14) | monoclinic | — | — | — | 2.74 |
| Ibam (No. 72) | orthorhombic | — | — | — | 2.78 |
| P21/c (No. 14) | monoclinic | — | — | — | 2.66 |
| Ibam (No. 72) | orthorhombic | — | — | — | 2.70 |
Applications
Where Na2ZnS2 is used.
Frequently Asked Questions
Common questions about Na2ZnS2, answered from cross-validated data.
What is Na2ZnS2?
Na2ZnS2 is a semiconducting ternary sulfide compound that is considered likely to be synthesizable due to its favorable thermodynamic stability.
What is Na2ZnS2 used for?
What is the band gap of Na2ZnS2?
Is Na2ZnS2 a metal, semiconductor, or insulator?
Is Na2ZnS2 thermodynamically stable?
What is the crystal structure of Na2ZnS2?
What is the density of Na2ZnS2?
How many polymorphs of Na2ZnS2 are known?
What elements does Na2ZnS2 contain?
Where does the data for Na2ZnS2 come from?
How It Compares
As a distinct ternary sulfide, Na2ZnS2 serves as a foundational example of sodium-zinc-based chalcogenides. It represents a specific structural niche within the broader landscape of semiconducting sulfides, providing a baseline for understanding how alkali metal incorporation influences the stability and electronic behavior of zinc-sulfur networks.
Data sources & attribution
- 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)
- 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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