BS2
BS2 is a thermodynamically stable semiconducting compound formed from boron and sulfur that is frequently studied for its diverse structural configurations.
About BS2
BS2 is a semiconducting compound composed of boron and sulfur. It is recognized for its thermodynamic stability, sitting securely on the convex hull, which suggests a robust structural arrangement that is favorable for synthesis and long-term durability in various environments. The material has garnered significant interest in computational materials science, with numerous structural configurations documented across major databases. This high level of data richness highlights its importance as a subject for exploring fundamental bonding behaviors in chalcogenide systems. Its semiconducting nature makes it a compelling candidate for investigation in electronic and optoelectronic applications where precise control over charge carriers is required.
Key Properties
Cross-validated computational properties for BS2, 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 BS2. 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 BS2, 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. |
|---|---|---|---|---|---|
| P21/c (No. 14) | monoclinic | 2.56 | 0.0000 | -5.714 | 1.84 |
| Pmm2 (No. 25) | orthorhombic | 0.00 | 0.1485 | -0.192 | — |
| P4/mmm (No. 123) | tetragonal | 0.00 | 0.4223 | 0.082 | — |
| P21/c (No. 14) | monoclinic | 0.00 | 0.4240 | -5.290 | 1.59 |
| — | — | 0.00 | 0.9068 | 0.407 | — |
| P6/mmm (No. 191) | hexagonal | 0.00 | 1.6024 | 1.262 | — |
| — | — | 0.00 | 2.3375 | 1.838 | — |
| Cm (No. 8) | monoclinic | — | — | — | 2.76 |
| C2/m (No. 12) | monoclinic | — | — | — | 2.95 |
| P1 (No. 1) | triclinic | — | — | — | 2.85 |
| P-1 (No. 2) | triclinic | — | — | — | 2.23 |
| P-1 (No. 2) | triclinic | — | — | — | 4.40 |
Applications
Where BS2 is used.
Frequently Asked Questions
Common questions about BS2, answered from cross-validated data.
What is BS2?
BS2 is a thermodynamically stable semiconducting compound formed from boron and sulfur that is frequently studied for its diverse structural configurations.
What is BS2 used for?
What is the band gap of BS2?
Is BS2 a metal, semiconductor, or insulator?
Is BS2 thermodynamically stable?
What is the crystal structure of BS2?
What is the density of BS2?
How many polymorphs of BS2 are known?
What elements does BS2 contain?
Where does the data for BS2 come from?
How It Compares
As a distinct boron-sulfur binary compound, BS2 represents a unique structural archetype within the broader landscape of chalcogenide semiconductors. While many binary systems exhibit complex phase behaviors, the thermodynamic stability of this compound marks it as a foundational reference point for researchers studying the evolution of electronic properties in non-oxide boron materials.
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)
- jarvis — Data from JARVIS (jarvis.nist.gov), NIST. Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020). (LicenseRef-US-Gov-PD)
- 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)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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