BaSnS2
BaSnS2 is a stable semiconducting ternary sulfide material studied for its potential in electronic and materials science applications.
About BaSnS2
BaSnS2 is a ternary sulfide compound composed of barium, tin, and sulfur. As a thermodynamically stable material residing on the convex hull, it represents a robust structural configuration within the landscape of metal sulfides.
This material exhibits semiconducting electronic character, making it an interesting candidate for electronic and optoelectronic research. Its structural diversity, evidenced by multiple reported configurations, highlights its flexibility and potential for tailored functional applications.
Key Properties
Cross-validated computational properties for BaSnS2, 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 BaSnS2. 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 BaSnS2, 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. |
|---|---|---|---|---|---|
| — | — | 1.91 | 0.0000 | -1.461 | — |
| P21/c (No. 14) | monoclinic | 1.76 | 0.0000 | -1.444 | — |
| P21/c (No. 14) | monoclinic | 1.63 | 0.0000 | -5.094 | 4.45 |
| — | — | 0.85 | 0.0179 | -1.443 | — |
| P4mm (No. 99) | tetragonal | 1.24 | 0.0479 | -1.396 | — |
| — | — | 1.07 | 0.0727 | -1.388 | — |
| — | — | 1.20 | 0.0808 | -1.380 | — |
| — | — | 0.00 | 0.2470 | -1.214 | — |
| P21/c (No. 14) | monoclinic | — | — | — | 4.65 |
| P21/c (No. 14) | monoclinic | — | — | — | 4.33 |
| P21/c (No. 14) | monoclinic | — | — | — | 4.46 |
| P21/c (No. 14) | monoclinic | — | — | — | 4.43 |
Applications
Where BaSnS2 is used.
Frequently Asked Questions
Common questions about BaSnS2, answered from cross-validated data.
What is BaSnS2?
BaSnS2 is a stable semiconducting ternary sulfide material studied for its potential in electronic and materials science applications.
What is BaSnS2 used for?
What is the band gap of BaSnS2?
Is BaSnS2 a metal, semiconductor, or insulator?
Is BaSnS2 thermodynamically stable?
What is the crystal structure of BaSnS2?
How many polymorphs of BaSnS2 are known?
What elements does BaSnS2 contain?
Where does the data for BaSnS2 come from?
How It Compares
As a standalone representative of its specific ternary sulfide composition, BaSnS2 serves as a foundational reference point for exploring the electronic and structural behaviors of barium-tin-sulfur systems.
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)
- 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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