Na2PtS2
Na2PtS2 is a stable, semiconducting ternary sulfide compound containing sodium, platinum, and sulfur.
About Na2PtS2
Na2PtS2 is a ternary sulfide compound composed of sodium, platinum, and sulfur. As a thermodynamically stable material located on the convex hull, it represents a robust phase within its chemical system, offering a reliable structure for further investigation into its electronic properties.
This compound exhibits semiconducting behavior, which makes it an interesting candidate for electronic and optoelectronic applications. Its stability and distinct elemental composition provide a foundation for understanding how platinum-based chalcogenides can be tuned for specific functional performance.
Key Properties
Cross-validated computational properties for Na2PtS2, 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 Na2PtS2. 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 Na2PtS2, 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. |
|---|---|---|---|---|---|
| Cmc21 (No. 36) | orthorhombic | 1.27 | 0.0000 | -0.958 | — |
| — | — | 1.18 | 0.0000 | -1.028 | — |
| Cmc21 (No. 36) | orthorhombic | 1.14 | 0.0000 | -15.965 | 5.10 |
| — | — | 0.79 | 0.0152 | -1.013 | — |
| Cmc21 (No. 36) | orthorhombic | — | — | — | 4.93 |
Applications
Where Na2PtS2 is used.
Frequently Asked Questions
Common questions about Na2PtS2, answered from cross-validated data.
What is Na2PtS2?
Na2PtS2 is a stable, semiconducting ternary sulfide compound containing sodium, platinum, and sulfur.
What is Na2PtS2 used for?
What is the band gap of Na2PtS2?
Is Na2PtS2 a metal, semiconductor, or insulator?
Is Na2PtS2 thermodynamically stable?
What is the crystal structure of Na2PtS2?
How many polymorphs of Na2PtS2 are known?
What elements does Na2PtS2 contain?
Where does the data for Na2PtS2 come from?
How It Compares
As a stable ternary sulfide, Na2PtS2 serves as a foundational example of platinum-based chalcogenide chemistry. While it stands as a distinct phase within its own right, it contributes to the broader understanding of how alkali metals and transition metals interact with sulfur to form stable, semiconducting frameworks.
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)
- alexandria — Data from Alexandria. Cite: Schmidt et al., npj Comput. Mater. 10, 200 (2024). (CC-BY-4.0)
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