BiS
BiS is a metastable, metallic bismuth sulfide compound known for its structural diversity in experimental and computational research.
About BiS
BiS is a metallic compound composed of bismuth and sulfur. It is characterized by its distinct electronic properties, exhibiting metallic behavior rather than the semiconducting characteristics often associated with similar chalcogenides. Due to its position above the thermodynamic hull, it is considered a metastable phase that requires specific synthesis conditions to stabilize.
Despite its instability, BiS is a subject of significant interest in materials science, as evidenced by the high volume of reported structural variations found in databases. Its complex structural landscape makes it a valuable case study for researchers investigating phase transitions and the limits of binary compound stability in the bismuth-sulfur system.
Key Properties
Cross-validated computational properties for BiS, 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 BiS. 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 BiS, 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. |
|---|---|---|---|---|---|
| — | — | 0.00 | 0.0180 | -0.419 | — |
| C2/m (No. 12) | monoclinic | 0.00 | 0.1011 | -0.266 | — |
| — | — | 0.00 | 0.1614 | -0.276 | — |
| — | — | 0.00 | 0.1721 | -0.265 | — |
| — | — | 0.00 | 0.1832 | -0.254 | — |
| — | — | 0.00 | 0.2158 | -0.221 | — |
| — | — | 0.00 | 0.2204 | -0.217 | — |
| — | — | 0.00 | 0.2263 | -0.211 | — |
| Amm2 (No. 38) | orthorhombic | 0.00 | 0.2280 | -33.386 | 3.90 |
| Fmm2 (No. 42) | orthorhombic | 0.00 | 0.2300 | -33.384 | 4.01 |
| — | — | 0.00 | 0.2308 | -0.206 | — |
| C2/m (No. 12) | monoclinic | 0.00 | 0.2940 | -33.320 | 4.59 |
Applications
Where BiS is used.
Frequently Asked Questions
Common questions about BiS, answered from cross-validated data.
What is BiS?
BiS is a metastable, metallic bismuth sulfide compound known for its structural diversity in experimental and computational research.
What is BiS used for?
What is the band gap of BiS?
Is BiS a metal, semiconductor, or insulator?
Is BiS thermodynamically stable?
What is the crystal structure of BiS?
What is the density of BiS?
How many polymorphs of BiS are known?
What elements does BiS contain?
Where does the data for BiS come from?
How It Compares
As a metastable metallic phase, BiS represents a challenging entry in the broader family of bismuth chalcogenides. Unlike more stable, naturally occurring sulfides, this compound highlights the diversity of structural configurations possible when exploring non-equilibrium phases in binary systems.
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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