K3SbS3
K3SbS3 is a thermodynamically stable semiconducting ternary sulfide compound.
About K3SbS3
K3SbS3 is a ternary sulfide compound characterized by its semiconducting electronic nature. As a material that resides on the convex hull, it exhibits significant thermodynamic stability, making it a robust candidate for fundamental studies in solid-state chemistry.
Its structural diversity is evidenced by multiple reported configurations across various databases. This stability and electronic profile position it as a noteworthy subject for researchers investigating complex chalcogenide systems and their potential for optoelectronic or ion-conducting applications.
Key Properties
Cross-validated computational properties for K3SbS3, 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 K3SbS3. 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 K3SbS3, 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. |
|---|---|---|---|---|---|
| P213 (No. 198) | cubic | 2.70 | 0.0000 | -10.846 | 2.60 |
| — | — | 2.65 | 0.0000 | -1.047 | — |
| P213 (No. 198) | cubic | 2.63 | 0.0000 | -1.128 | — |
| P213 (No. 198) | cubic | — | — | — | 2.56 |
| P213 (No. 198) | cubic | — | — | — | 2.58 |
| P213 (No. 198) | cubic | — | — | — | 2.51 |
Applications
Where K3SbS3 is used.
Frequently Asked Questions
Common questions about K3SbS3, answered from cross-validated data.
What is K3SbS3?
K3SbS3 is a thermodynamically stable semiconducting ternary sulfide compound.
What is K3SbS3 used for?
What is the band gap of K3SbS3?
Is K3SbS3 a metal, semiconductor, or insulator?
Is K3SbS3 thermodynamically stable?
What is the crystal structure of K3SbS3?
What is the density of K3SbS3?
How many polymorphs of K3SbS3 are known?
What elements does K3SbS3 contain?
Where does the data for K3SbS3 come from?
How It Compares
As a distinct thioantimonate, K3SbS3 serves as a foundational example of stable ternary sulfides. Without direct structural siblings in this specific dataset, it acts as a primary reference point for understanding the interplay between alkali metal cations and antimony-sulfur frameworks in maintaining thermodynamic equilibrium.
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)
- 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)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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