B2S3
boron trisulfide · boron sulfide
Boron trisulfide is a stable, semiconducting binary compound of boron and sulfur that is widely studied for its diverse structural configurations.
About boron trisulfide
Boron trisulfide is a distinct binary compound that exists as a thermodynamically stable phase. Its electronic character as a semiconductor makes it a subject of interest for researchers investigating the fundamental behavior of boron-chalcogen systems. The material is characterized by a diverse structural landscape, with numerous reported configurations documented across material databases. This structural complexity highlights the versatility of boron-sulfur bonding arrangements in solid-state chemistry. It serves as a foundational material for exploring chemical synthesis pathways and potential electronic device integration.
Key Properties
Cross-validated computational properties for boron trisulfide, aggregated across 5 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 B2S3. 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 B2S3, 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. |
|---|---|---|---|---|---|
| I41/a (No. 88) | tetragonal | 2.53 | 0.0000 | -5.889 | 2.41 |
| — | — | 2.33 | 0.0000 | -0.600 | — |
| R-3c (No. 167) | trigonal | 1.33 | 0.0000 | -0.405 | — |
| P21/c (No. 14) | monoclinic | 2.43 | 0.0068 | -5.882 | 1.85 |
| — | — | 2.17 | 0.0915 | -0.508 | — |
| — | — | 1.63 | 0.0955 | -0.504 | — |
| — | — | 2.20 | 0.0958 | -0.504 | — |
| R-3c (No. 167) | trigonal | 1.53 | 0.1048 | -5.784 | 1.95 |
| — | — | 2.21 | 0.1379 | -0.462 | — |
| — | — | 0.00 | 0.4515 | -0.148 | — |
| Cm (No. 8) | monoclinic | — | — | — | 4.51 |
| C2/m (No. 12) | monoclinic | — | — | — | 2.46 |
Applications
Where boron trisulfide is used.
Frequently Asked Questions
Common questions about boron trisulfide, answered from cross-validated data.
What is B2S3?
Boron trisulfide is a stable, semiconducting binary compound of boron and sulfur that is widely studied for its diverse structural configurations.
What is B2S3 used for?
What is the band gap of B2S3?
Is B2S3 a metal, semiconductor, or insulator?
Is B2S3 thermodynamically stable?
What is the crystal structure of B2S3?
What is the density of B2S3?
How many polymorphs of B2S3 are known?
What elements does B2S3 contain?
Where does the data for B2S3 come from?
How It Compares
As a stable binary chalcogenide, boron trisulfide occupies a unique position in materials science, serving as a primary reference point for understanding the bonding and electronic properties of boron-based semiconductors in the absence of other closely related compounds in this specific class.
Data sources & attribution
- materials_project — Data from the Materials Project (materialsproject.org). Cite: Jain et al., APL Materials 1, 011002 (2013). (CC-BY-4.0)
- 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)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
- cod — Data from the Crystallography Open Database (crystallography.net/cod/). Cite: Grazulis et al., J. Appl. Cryst. 42, 726 (2009). (CC0-1.0)
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