Ba3SnS4
Ba3SnS4 is a metastable semiconducting ternary sulfide material composed of barium, tin, and sulfur.
About Ba3SnS4
Ba3SnS4 is a ternary sulfide compound composed of barium, tin, and sulfur. As a semiconducting material, it represents a specialized area of study within complex chalcogenide chemistry, characterized by its metastable nature and structural diversity across various crystallographic configurations.
This compound is primarily of interest in fundamental materials science research where the relationship between composition and electronic behavior is explored. Its existence as a metastable phase highlights the intricate synthesis conditions required to stabilize such ternary systems for potential functional applications.
Key Properties
Cross-validated computational properties for Ba3SnS4, 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 Ba3SnS4. 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 Ba3SnS4, 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. |
|---|---|---|---|---|---|
| — | — | 1.18 | 0.0373 | -1.806 | — |
| Pm-3m (No. 221) | cubic | 1.17 | 0.0518 | -1.808 | — |
| Pm-3m (No. 221) | cubic | 1.09 | 0.0557 | -5.170 | 4.31 |
| Pm-3m (No. 221) | cubic | — | — | — | 4.41 |
| Pm-3m (No. 221) | cubic | — | — | — | 4.31 |
| Pm-3m (No. 221) | cubic | — | — | — | 4.39 |
Applications
Where Ba3SnS4 is used.
Frequently Asked Questions
Common questions about Ba3SnS4, answered from cross-validated data.
What is Ba3SnS4?
Ba3SnS4 is a metastable semiconducting ternary sulfide material composed of barium, tin, and sulfur.
What is Ba3SnS4 used for?
What is the band gap of Ba3SnS4?
Is Ba3SnS4 a metal, semiconductor, or insulator?
Is Ba3SnS4 thermodynamically stable?
What is the crystal structure of Ba3SnS4?
How many polymorphs of Ba3SnS4 are known?
What elements does Ba3SnS4 contain?
Where does the data for Ba3SnS4 come from?
How It Compares
As a member of the ternary sulfide family, Ba3SnS4 occupies a niche position defined by its specific stoichiometry and semiconducting nature. Unlike more common, highly stable binary sulfides, this compound serves as a critical example of the metastable phases that can be accessed through precise chemical synthesis, providing a unique data point for understanding the broader landscape of complex metal 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)
- 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)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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