KBiS2
KBiS2 is a stable semiconducting ternary sulfide composed of potassium, bismuth, and sulfur.
About KBiS2
KBiS2 is a ternary sulfide compound that exhibits semiconducting electronic behavior. As a thermodynamically stable phase located on the convex hull, it represents a robust material configuration that has garnered significant interest for structural analysis across multiple databases.
Its composition of potassium, bismuth, and sulfur provides a unique platform for investigating electronic transport and optical properties. The stability of this compound makes it a compelling candidate for fundamental research into complex chalcogenide systems.
Key Properties
Cross-validated computational properties for KBiS2, 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 KBiS2. 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 KBiS2, 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. |
|---|---|---|---|---|---|
| R-3m (No. 166) | trigonal | 1.64 | 0.0000 | -0.931 | — |
| R-3m (No. 166) | trigonal | 1.42 | 0.0000 | -21.068 | 4.76 |
| — | — | 1.56 | 0.0003 | -0.946 | — |
| — | — | 0.00 | 0.0008 | -0.946 | — |
| — | — | 1.75 | 0.0372 | -0.910 | — |
| — | — | 1.73 | 0.0755 | -0.871 | — |
| — | — | 2.19 | 0.1316 | -0.815 | — |
| P4/mmm (No. 123) | tetragonal | 0.00 | 0.2280 | -0.703 | — |
| P4/mmm (No. 123) | tetragonal | 0.00 | 0.2606 | -20.807 | 4.93 |
| R-3m (No. 166) | trigonal | — | — | — | 4.77 |
| Fm-3m (No. 225) | cubic | — | — | — | 4.71 |
| P1 (No. 1) | triclinic | — | — | — | 3.14 |
Applications
Where KBiS2 is used.
Frequently Asked Questions
Common questions about KBiS2, answered from cross-validated data.
What is KBiS2?
KBiS2 is a stable semiconducting ternary sulfide composed of potassium, bismuth, and sulfur.
What is KBiS2 used for?
What is the band gap of KBiS2?
Is KBiS2 a metal, semiconductor, or insulator?
Is KBiS2 thermodynamically stable?
What is the crystal structure of KBiS2?
How many polymorphs of KBiS2 are known?
What elements does KBiS2 contain?
Where does the data for KBiS2 come from?
How It Compares
As a distinct ternary sulfide, KBiS2 serves as a foundational example of stable bismuth-based semiconductors, providing a benchmark for exploring the structural diversity and electronic potential of similar chalcogenide materials.
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)
- 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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