InAgS2
InAgS2 is a thermodynamically stable semiconducting compound composed of silver, indium, and sulfur.
About InAgS2
InAgS2 is a semiconducting ternary sulfide that maintains a thermodynamically stable position on the convex hull. Its structural integrity and electronic properties make it a subject of interest for researchers investigating complex chalcogenide systems.
With a high degree of structural diversity reported across multiple databases, this compound serves as a valuable model for understanding phase stability in silver-indium-sulfur systems. Its electronic character positions it as a candidate for specialized optoelectronic applications.
Key Properties
Cross-validated computational properties for InAgS2, 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 InAgS2. 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 InAgS2, 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. |
|---|---|---|---|---|---|
| — | — | 0.49 | 0.0000 | -0.585 | — |
| I-42d (No. 122) | tetragonal | 0.38 | 0.0000 | -15.560 | 4.85 |
| I-42d (No. 122) | tetragonal | 0.29 | 0.0000 | -0.458 | — |
| — | — | 0.54 | 0.0001 | -0.584 | — |
| Pna21 (No. 33) | orthorhombic | 0.51 | 0.0011 | -15.559 | 4.83 |
| — | — | 0.65 | 0.0019 | -0.583 | — |
| Pna21 (No. 33) | orthorhombic | 0.42 | 0.0031 | -0.455 | — |
| Pna21 (No. 33) | orthorhombic | 0.42 | 0.0031 | -0.455 | — |
| R-3m (No. 166) | trigonal | 0.00 | 0.0355 | -0.423 | — |
| C2/m (No. 12) | monoclinic | 0.05 | 0.0377 | -0.421 | — |
| R3m (No. 160) | trigonal | 0.40 | 0.0596 | -0.399 | — |
| R3m (No. 160) | trigonal | 0.43 | 0.0831 | -15.477 | 5.28 |
Synthesis Routes
Literature-extracted synthesis procedures targeting InAgS2.
Applications
Where InAgS2 is used.
Frequently Asked Questions
Common questions about InAgS2, answered from cross-validated data.
What is InAgS2?
InAgS2 is a thermodynamically stable semiconducting compound composed of silver, indium, and sulfur.
What is InAgS2 used for?
What is the band gap of InAgS2?
Is InAgS2 a metal, semiconductor, or insulator?
Is InAgS2 thermodynamically stable?
What is the crystal structure of InAgS2?
What is the density of InAgS2?
How many polymorphs of InAgS2 are known?
How is InAgS2 synthesized?
What elements does InAgS2 contain?
Where does the data for InAgS2 come from?
How It Compares
As a stable ternary chalcogenide, InAgS2 represents a distinct phase within the broader landscape of silver-indium-sulfur materials, serving as a foundational reference point for studies involving related multinary sulfide semiconductors.
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)
- materials_project — Data from the Materials Project (materialsproject.org). Cite: Jain et al., APL Materials 1, 011002 (2013). (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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