NaSbS2
NaSbS2 is a thermodynamically stable semiconducting compound composed of sodium, antimony, and sulfur.
About NaSbS2
NaSbS2 is a semiconducting ternary sulfide that maintains a robust thermodynamic state. As a member of the alkali metal-antimony-sulfide family, it is recognized for its structural versatility, appearing in numerous distinct configurations across material databases. Its stable nature makes it a compelling subject for researchers investigating complex chalcogenide systems. This compound serves as a foundational material for exploring electronic behaviors in sulfur-based frameworks. Its ability to adopt various structural arrangements suggests significant potential for tuning its physical properties, which is essential for developing next-generation semiconductor technologies.
Key Properties
Cross-validated computational properties for NaSbS2, 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 NaSbS2. 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 NaSbS2, 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. |
|---|---|---|---|---|---|
| — | — | 1.06 | 0.0000 | -0.858 | — |
| C2/c (No. 15) | monoclinic | 0.89 | 0.0000 | -12.130 | 3.58 |
| C2/c (No. 15) | monoclinic | 0.69 | 0.0000 | -0.789 | — |
| C2/c (No. 15) | monoclinic | 0.69 | 0.0000 | -0.789 | — |
| — | — | 1.06 | 0.0000 | -0.858 | — |
| C2/c (No. 15) | monoclinic | 0.76 | 0.0023 | -0.787 | — |
| C2/m (No. 12) | monoclinic | 0.54 | 0.0135 | -0.776 | — |
| — | — | 0.53 | 0.0185 | -0.839 | — |
| — | — | 1.15 | 0.0196 | -0.838 | — |
| C2/m (No. 12) | monoclinic | 0.45 | 0.0232 | -12.107 | 3.60 |
| — | — | 1.11 | 0.0344 | -0.823 | — |
| I41/amd (No. 141) | tetragonal | 0.11 | 0.0368 | -0.753 | — |
Applications
Where NaSbS2 is used.
Frequently Asked Questions
Common questions about NaSbS2, answered from cross-validated data.
What is NaSbS2?
NaSbS2 is a thermodynamically stable semiconducting compound composed of sodium, antimony, and sulfur.
What is NaSbS2 used for?
What is the band gap of NaSbS2?
Is NaSbS2 a metal, semiconductor, or insulator?
Is NaSbS2 thermodynamically stable?
What is the crystal structure of NaSbS2?
What is the density of NaSbS2?
How many polymorphs of NaSbS2 are known?
What elements does NaSbS2 contain?
Where does the data for NaSbS2 come from?
How It Compares
As a stable ternary sulfide, NaSbS2 represents a key point of interest in the study of complex chalcogenides. While it stands as an individual subject in this analysis, it serves as a representative example of how alkali metals and pnictogens can be combined with sulfur to create stable, semiconducting materials with diverse structural possibilities.
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)
- 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)
- cod — Data from the Crystallography Open Database (crystallography.net/cod/). Cite: Grazulis et al., J. Appl. Cryst. 42, 726 (2009). (CC0-1.0)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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