BaS3
BaS3 is a stable, semiconducting barium polysulfide that serves as a notable subject for structural and electronic materials research.
About BaS3
BaS3 is a barium-based polysulfide that exhibits semiconducting electronic behavior. As a thermodynamically stable phase located on the convex hull, it represents a robust crystalline arrangement within the barium-sulfur binary system. Its structural integrity makes it a significant subject for researchers investigating complex chalcogenide frameworks. The compound is characterized by a high degree of structural diversity, with numerous reported configurations documented across material databases, reflecting its complex bonding environment. This versatility positions it as an intriguing candidate for fundamental studies in solid-state chemistry and materials science.
Key Properties
Cross-validated computational properties for BaS3, 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.
Reported Structures
Lowest-energy structures reported for BaS3, 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. |
|---|---|---|---|---|---|
| P-421m (No. 113) | tetragonal | 1.39 | 0.0000 | -5.017 | 3.81 |
| P21212 (No. 18) | orthorhombic | 1.05 | 0.0436 | -4.974 | 3.52 |
| P1 (No. 1) | Triclinic | — | — | — | 5.92 |
| P21212 (No. 18) | — | — | — | — | — |
| Cmcm (No. 63) | Orthorhombic | — | — | — | 5.32 |
| C2 (No. 5) | Monoclinic | — | — | — | 2.98 |
| P21/c (No. 14) | Monoclinic | — | — | — | 3.87 |
| C2 (No. 5) | Monoclinic | — | — | — | 3.71 |
| C2/c (No. 15) | Monoclinic | — | — | — | 3.91 |
| C2/c (No. 15) | Monoclinic | — | — | — | 3.86 |
| Cmcm (No. 63) | Orthorhombic | — | — | — | 4.15 |
| P-1 (No. 2) | Triclinic | — | — | — | 2.48 |
Applications
Where BaS3 is used.
Frequently Asked Questions
Common questions about BaS3, answered from cross-validated data.
What is BaS3?
BaS3 is a stable, semiconducting barium polysulfide that serves as a notable subject for structural and electronic materials research.
What is BaS3 used for?
What is the band gap of BaS3?
Is BaS3 a metal, semiconductor, or insulator?
Is BaS3 thermodynamically stable?
What is the crystal structure of BaS3?
What is the density of BaS3?
How many polymorphs of BaS3 are known?
What elements does BaS3 contain?
Where does the data for BaS3 come from?
How It Compares
As a distinct member of the barium-sulfur binary system, BaS3 occupies a unique structural space. Unlike simpler binary sulfides, its polysulfide nature provides a more complex anionic framework, allowing for specialized electronic properties that distinguish it from more common, simpler barium sulfide phases.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- mpaloe — Data from mpaloe.
- jarvis — Data from JARVIS (NIST). Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020).
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