K2Ag3Sb3S7
K2Ag3Sb3S7 is a semiconducting quaternary sulfide compound that is considered theoretically stable and a candidate for experimental synthesis.
About K2Ag3Sb3S7
K2Ag3Sb3S7 is a complex quaternary sulfide composed of potassium, silver, antimony, and sulfur. As a semiconducting material, it exhibits electronic properties that are of significant interest for fundamental solid-state chemistry and potential optoelectronic applications.
This compound is characterized by its near-hull thermodynamic stability, suggesting that it is a viable target for experimental synthesis. With multiple reported structures across various databases, it represents a well-documented phase within the broader family of silver-antimony-sulfur systems.
Key Properties
Cross-validated computational properties for K2Ag3Sb3S7, 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 K2Ag3Sb3S7. 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 K2Ag3Sb3S7, 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. |
|---|---|---|---|---|---|
| Cmc21 (No. 36) | orthorhombic | 1.66 | 0.0083 | -0.525 | — |
| — | — | 1.90 | 0.0120 | -0.589 | — |
| Cmc21 (No. 36) | orthorhombic | 1.84 | 0.0124 | -14.503 | 4.09 |
| Cmc21 (No. 36) | orthorhombic | — | — | — | 4.35 |
| Cmc21 (No. 36) | orthorhombic | — | — | — | 4.24 |
| Cmc21 (No. 36) | orthorhombic | — | — | — | 4.09 |
| Cmc21 (No. 36) | orthorhombic | — | — | — | 4.18 |
Applications
Where K2Ag3Sb3S7 is used.
Frequently Asked Questions
Common questions about K2Ag3Sb3S7, answered from cross-validated data.
What is K2Ag3Sb3S7?
K2Ag3Sb3S7 is a semiconducting quaternary sulfide compound that is considered theoretically stable and a candidate for experimental synthesis.
What is K2Ag3Sb3S7 used for?
What is the band gap of K2Ag3Sb3S7?
Is K2Ag3Sb3S7 a metal, semiconductor, or insulator?
Is K2Ag3Sb3S7 thermodynamically stable?
What is the crystal structure of K2Ag3Sb3S7?
How many polymorphs of K2Ag3Sb3S7 are known?
What elements does K2Ag3Sb3S7 contain?
Where does the data for K2Ag3Sb3S7 come from?
How It Compares
As a member of the quaternary sulfide family, K2Ag3Sb3S7 occupies a unique structural niche. While many related chalcogenides are explored for their thermoelectric or photovoltaic potential, this specific stoichiometry offers a distinct arrangement of silver and antimony polyhedra that distinguishes it from simpler binary or ternary counterparts.
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)
- 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)
- materials_project — Data from the Materials Project (materialsproject.org). Cite: Jain et al., APL Materials 1, 011002 (2013). (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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