Ag3SI
Ag3SI is a metastable, semiconducting ternary compound containing silver, sulfur, and iodine that is primarily used in fundamental materials research.
About Ag3SI
Ag3SI is a ternary compound composed of silver, sulfur, and iodine that exhibits semiconducting electronic characteristics. As a metastable material, it represents a complex structural arrangement that is of significant interest for fundamental solid-state physics investigations.
Due to its distinct chemical composition, this compound is frequently studied for its structural diversity, with numerous reported configurations across various databases. Its role as a metastable phase makes it a compelling subject for researchers examining phase transitions and ion transport phenomena in inorganic materials.
Key Properties
Cross-validated computational properties for Ag3SI, 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 Ag3SI. 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 Ag3SI, 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. |
|---|---|---|---|---|---|
| P21 (No. 4) | monoclinic | 0.25 | 0.0191 | -0.109 | — |
| R3 (No. 146) | trigonal | 0.59 | 0.0275 | -0.101 | — |
| R3 (No. 146) | trigonal | 0.59 | 0.0276 | -0.101 | — |
| P21 (No. 4) | monoclinic | 0.21 | 0.0317 | -0.096 | — |
| Pm (No. 6) | monoclinic | 0.17 | 0.0353 | -0.093 | — |
| R32 (No. 155) | trigonal | 0.36 | 0.0452 | -0.083 | — |
| — | — | 0.71 | 0.0520 | -0.190 | — |
| R3 (No. 146) | trigonal | 0.54 | 0.0668 | -3.099 | 6.58 |
| P1 (No. 1) | triclinic | 0.17 | 0.0737 | -3.092 | 6.50 |
| P1 (No. 1) | triclinic | 0.37 | 0.0739 | -3.091 | 5.91 |
| P21 (No. 4) | monoclinic | 0.29 | 0.0755 | -3.090 | 6.48 |
| Pm (No. 6) | monoclinic | 0.26 | 0.0772 | -3.088 | 6.48 |
Applications
Where Ag3SI is used.
Frequently Asked Questions
Common questions about Ag3SI, answered from cross-validated data.
What is Ag3SI?
Ag3SI is a metastable, semiconducting ternary compound containing silver, sulfur, and iodine that is primarily used in fundamental materials research.
What is Ag3SI used for?
What is the band gap of Ag3SI?
Is Ag3SI a metal, semiconductor, or insulator?
Is Ag3SI thermodynamically stable?
What is the crystal structure of Ag3SI?
How many polymorphs of Ag3SI are known?
What elements does Ag3SI contain?
Where does the data for Ag3SI come from?
How It Compares
As a unique ternary system, Ag3SI occupies a specialized niche in materials science where its metastability and semiconducting nature distinguish it from more conventional, highly stable inorganic insulators or conductors.
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)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
- cod — Data from the Crystallography Open Database (crystallography.net/cod/). Cite: Grazulis et al., J. Appl. Cryst. 42, 726 (2009). (CC0-1.0)
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