Na3SbS3
Na3SbS3 is a stable semiconducting ternary sulfide compound containing sodium, antimony, and sulfur.
About Na3SbS3
Na3SbS3 is a ternary sulfide compound composed of sodium, antimony, and sulfur. As a thermodynamically stable material situated on the convex hull, it represents a robust phase within its chemical system, characterized by a semiconducting electronic nature that makes it a subject of interest for solid-state research.
Its structural diversity is evidenced by multiple reported configurations across various databases. This complexity suggests a flexible lattice arrangement, which is a key factor for investigators looking to understand how atomic positioning influences the electronic behavior of complex chalcogenides.
Key Properties
Cross-validated computational properties for Na3SbS3, 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 Na3SbS3. 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 Na3SbS3, 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. |
|---|---|---|---|---|---|
| — | — | 2.52 | 0.0000 | -1.047 | — |
| P213 (No. 198) | cubic | 2.39 | 0.0000 | -9.676 | 2.96 |
| P213 (No. 198) | cubic | 2.35 | 0.0000 | -0.996 | — |
| — | — | 0.00 | 0.0352 | -1.012 | — |
| P213 (No. 198) | cubic | — | — | — | 2.95 |
| P213 (No. 198) | cubic | — | — | — | 2.87 |
| P213 (No. 198) | cubic | — | — | — | 2.93 |
Applications
Where Na3SbS3 is used.
Frequently Asked Questions
Common questions about Na3SbS3, answered from cross-validated data.
What is Na3SbS3?
Na3SbS3 is a stable semiconducting ternary sulfide compound containing sodium, antimony, and sulfur.
What is Na3SbS3 used for?
What is the band gap of Na3SbS3?
Is Na3SbS3 a metal, semiconductor, or insulator?
Is Na3SbS3 thermodynamically stable?
What is the crystal structure of Na3SbS3?
What is the density of Na3SbS3?
How many polymorphs of Na3SbS3 are known?
What elements does Na3SbS3 contain?
Where does the data for Na3SbS3 come from?
How It Compares
As a stable semiconducting thioantimonate, Na3SbS3 serves as a foundational example of ternary sodium-based sulfides. It occupies a distinct space in the landscape of complex chalcogenides, providing a stable baseline for comparing the electronic and structural trends of similar alkali-metal pnictogen sulfides.
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)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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