KAg2SbS4
KAg2SbS4 is a semiconducting quaternary sulfide compound that is theoretically stable enough to be a target for experimental synthesis.
About KAg2SbS4
KAg2SbS4 is a complex quaternary sulfide composed of potassium, silver, antimony, and sulfur. It exhibits semiconducting electronic behavior, positioning it as a functional material for potential use in electronic and optical devices where specific band structures are required for charge transport.
Because it sits near the thermodynamic hull, this compound is considered a viable candidate for experimental synthesis. Its structural diversity, evidenced by multiple reported configurations in materials databases, suggests a flexible lattice capable of accommodating various physical properties.
Key Properties
Cross-validated computational properties for KAg2SbS4, 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 KAg2SbS4. 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 KAg2SbS4, 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. |
|---|---|---|---|---|---|
| I-42m (No. 121) | tetragonal | 0.58 | 0.0059 | -13.793 | 3.92 |
| — | — | 0.51 | 0.0079 | -0.527 | — |
| I-42m (No. 121) | tetragonal | 0.24 | 0.0215 | -0.431 | — |
| I-42m (No. 121) | tetragonal | — | — | — | 4.19 |
| I-42m (No. 121) | tetragonal | — | — | — | 4.03 |
| I-42m (No. 121) | tetragonal | — | — | — | 4.08 |
| I-42m (No. 121) | tetragonal | — | — | — | 3.92 |
Applications
Where KAg2SbS4 is used.
Frequently Asked Questions
Common questions about KAg2SbS4, answered from cross-validated data.
What is KAg2SbS4?
KAg2SbS4 is a semiconducting quaternary sulfide compound that is theoretically stable enough to be a target for experimental synthesis.
What is KAg2SbS4 used for?
What is the band gap of KAg2SbS4?
Is KAg2SbS4 a metal, semiconductor, or insulator?
Is KAg2SbS4 thermodynamically stable?
What is the crystal structure of KAg2SbS4?
What is the density of KAg2SbS4?
How many polymorphs of KAg2SbS4 are known?
What elements does KAg2SbS4 contain?
Where does the data for KAg2SbS4 come from?
How It Compares
As a quaternary sulfide, KAg2SbS4 serves as a representative example of the complex chalcogenide systems that are currently being investigated for their tunable electronic properties and potential as functional semiconductors.
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)
- 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.
Analyze KAg2SbS4 in the Lattice Graph platform
Polymorph comparison, confidence scoring, supply-chain risk, and patent monitoring — across 85 source databases.
Explore the Platform →