BiSCl
BiSCl is a thermodynamically stable semiconducting compound composed of bismuth, sulfur, and chlorine.
About BiSCl
BiSCl is a distinct ternary compound that maintains thermodynamic stability on the convex hull. As a semiconducting material, it represents a specialized chemical system that has garnered significant interest due to its structural diversity and electronic properties. Its composition of bismuth, sulfur, and chlorine allows for unique bonding configurations that are essential for fundamental materials research. The material is characterized by a robust structural framework, making it a reliable subject for studies involving electronic and optical behavior. Its stability ensures that it remains a consistent candidate for experimental investigation within the broader landscape of chalcogenide-halide systems.
Key Properties
Cross-validated computational properties for BiSCl, 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.
Cross-Source DFT Agreement
How well independent DFT databases agree on the thermodynamics of BiSCl. 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 BiSCl, 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. |
|---|---|---|---|---|---|
| Pnma (No. 62) | orthorhombic | 1.96 | 0.0000 | -4.305 | 5.65 |
| Pnma (No. 62) | orthorhombic | 1.82 | 0.0000 | -0.721 | — |
| — | — | 0.00 | 0.0000 | -0.873 | — |
| — | — | 2.01 | 0.0084 | -0.864 | — |
| — | — | 1.83 | 0.0158 | -0.857 | — |
| — | — | 1.82 | 0.0164 | -0.856 | — |
| Pmmn (No. 59) | orthorhombic | 1.56 | 0.0484 | -0.672 | — |
| — | — | 0.71 | 0.1035 | -0.769 | — |
| P4mm (No. 99) | tetragonal | 0.00 | 0.9499 | 0.229 | — |
| Pm (No. 6) | monoclinic | 0.00 | 1.5095 | 0.789 | — |
| Pnma (No. 62) | orthorhombic | — | — | — | 5.93 |
| P1 (No. 1) | triclinic | — | — | — | 4.55 |
Applications
Where BiSCl is used.
Frequently Asked Questions
Common questions about BiSCl, answered from cross-validated data.
What is BiSCl?
BiSCl is a thermodynamically stable semiconducting compound composed of bismuth, sulfur, and chlorine.
What is BiSCl used for?
What is the band gap of BiSCl?
Is BiSCl a metal, semiconductor, or insulator?
Is BiSCl thermodynamically stable?
What is the crystal structure of BiSCl?
What is the density of BiSCl?
How many polymorphs of BiSCl are known?
What elements does BiSCl contain?
Where does the data for BiSCl come from?
How It Compares
As a unique ternary phase, BiSCl serves as an important reference point for understanding the interplay between heavy metal cations, chalcogens, and halides in solid-state chemistry.
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)
- cod — Data from the Crystallography Open Database (crystallography.net/cod/). Cite: Grazulis et al., J. Appl. Cryst. 42, 726 (2009). (CC0-1.0)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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