BiS2
BiS2 is a semiconducting bismuth sulfide compound that is considered stable enough for potential synthesis and experimental characterization.
About BiS2
BiS2 is a semiconducting binary compound composed of bismuth and sulfur. It is characterized by its proximity to the thermodynamic convex hull, suggesting it is a stable phase that can be synthesized for experimental study.
With a significant number of reported structural variations across materials databases, this compound serves as a versatile platform for exploring bismuth-based chalcogenide chemistry. Its electronic properties make it a candidate for investigation in semiconductor applications.
Key Properties
Cross-validated computational properties for BiS2, aggregated across 4 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 BiS2. 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 BiS2, 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. |
|---|---|---|---|---|---|
| C2/m (No. 12) | monoclinic | 1.17 | 0.0030 | -0.367 | — |
| C2/m (No. 12) | monoclinic | 1.05 | 0.0185 | -25.184 | 6.08 |
| C2/m (No. 12) | monoclinic | 0.00 | 0.2449 | -0.125 | — |
| C2 (No. 5) | monoclinic | 0.00 | 0.2964 | -0.073 | — |
| I-42d (No. 122) | tetragonal | 0.00 | 0.4418 | -24.760 | 4.02 |
| — | — | 0.00 | 0.9716 | 0.535 | — |
| P-1 (No. 2) | triclinic | — | — | — | 7.88 |
| P-1 (No. 2) | triclinic | — | — | — | 8.54 |
| P-1 (No. 2) | triclinic | — | — | — | 4.27 |
| P-1 (No. 2) | triclinic | — | — | — | 4.52 |
| P-1 (No. 2) | triclinic | — | — | — | 5.78 |
| P-1 (No. 2) | triclinic | — | — | — | 7.66 |
Applications
Where BiS2 is used.
Frequently Asked Questions
Common questions about BiS2, answered from cross-validated data.
What is BiS2?
BiS2 is a semiconducting bismuth sulfide compound that is considered stable enough for potential synthesis and experimental characterization.
What is BiS2 used for?
What is the band gap of BiS2?
Is BiS2 a metal, semiconductor, or insulator?
Is BiS2 thermodynamically stable?
What is the crystal structure of BiS2?
How many polymorphs of BiS2 are known?
What elements does BiS2 contain?
Where does the data for BiS2 come from?
How It Compares
As a unique bismuth-sulfur binary phase, BiS2 occupies a distinct position in the landscape of chalcogenide semiconductors, offering a different stoichiometric balance compared to the more common bismuth-rich or sulfur-rich alternatives.
Data sources & attribution
- 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)
- 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.
Analyze BiS2 in the Lattice Graph platform
Polymorph comparison, confidence scoring, supply-chain risk, and patent monitoring — across 85 source databases.
Explore the Platform →