BiSI
BiSI is a semiconducting bismuth sulfoiodide compound that is considered a promising candidate for experimental synthesis.
About BiSI
BiSI is a ternary bismuth sulfoiodide that functions as a semiconductor. Its electronic structure and composition suggest it is a material of interest for researchers investigating specialized optoelectronic properties within the bismuth-chalcogen-halide family.
As a near-hull stable compound, BiSI is considered a viable candidate for experimental synthesis. The existence of multiple reported structures across databases underscores its significance as a subject of ongoing structural and functional characterization in materials science.
Key Properties
Cross-validated computational properties for BiSI, 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 BiSI. 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 BiSI, 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. |
|---|---|---|---|---|---|
| — | — | 1.78 | 0.0000 | -0.581 | — |
| Pnma (No. 62) | orthorhombic | 1.77 | 0.0000 | -0.465 | — |
| Pnma (No. 62) | orthorhombic | 1.87 | 0.0028 | -3.879 | 6.28 |
| — | — | 0.00 | 0.0108 | -0.570 | — |
| — | — | 1.99 | 0.0199 | -0.561 | — |
| — | — | 2.06 | 0.0289 | -0.552 | — |
| P4/nmm (No. 129) | tetragonal | 0.40 | 0.0502 | -0.415 | — |
| Pmmn (No. 59) | orthorhombic | 0.67 | 0.2752 | -0.190 | — |
| P4mm (No. 99) | tetragonal | 0.00 | 0.7061 | 0.241 | — |
| P-6m2 (No. 187) | hexagonal | 0.00 | 0.7173 | 0.252 | — |
| Pm (No. 6) | monoclinic | — | — | — | 4.31 |
| P2/m (No. 10) | monoclinic | — | — | — | 4.80 |
Applications
Where BiSI is used.
Frequently Asked Questions
Common questions about BiSI, answered from cross-validated data.
What is BiSI?
BiSI is a semiconducting bismuth sulfoiodide compound that is considered a promising candidate for experimental synthesis.
What is BiSI used for?
What is the band gap of BiSI?
Is BiSI a metal, semiconductor, or insulator?
Is BiSI thermodynamically stable?
What is the crystal structure of BiSI?
How many polymorphs of BiSI are known?
What elements does BiSI contain?
Where does the data for BiSI come from?
How It Compares
As a member of the bismuth sulfoiodide class, BiSI occupies a distinct position due to its specific stoichiometry and semiconducting nature. It serves as a representative example of how the combination of heavy metal cations with chalcogen and halogen anions can yield stable, potentially functional materials.
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.
- 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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