Ag3SI
Silver iodosulfide · Silver sulfur iodide
Silver iodosulfide is a crystalline solid known for its unique ionic conductivity properties. It is primarily studied and utilized in the field of solid-state ionics for the development of advanced electrochemical devices.
AgIS
Overview
Key Properties
Cross-validated computational properties for Silver iodosulfide, 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.
0.17–0.62 eV
Range across DFT structures
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.
0.067 eV/atom
Best (lowest) across sources
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.
Metastable
2 DFT sources
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
28
3 databases, 7 space groups
Crystallography
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. |
|---|---|---|---|---|---|
| R3 (No. 146) | trigonal | 0.55 | 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 | 0.32 | 0.0755 | -3.090 | 6.48 |
| Pm (No. 6) | monoclinic | 0.26 | 0.0772 | -3.088 | 6.48 |
| R32 (No. 155) | trigonal | 0.33 | 0.0776 | -3.088 | 6.42 |
| P1 (No. 1) | triclinic | 0.26 | 0.0848 | -3.081 | 6.57 |
| Fmm2 (No. 42) | orthorhombic | 0.34 | 0.0867 | -3.079 | 6.48 |
| Pm-3m (No. 221) | cubic | 0.62 | 0.1164 | -3.049 | 6.37 |
| P21 (No. 4) | — | — | — | — | — |
| R3 (No. 146) | Trigonal | — | — | — | 6.58 |
| Fmm2 (No. 42) | Orthorhombic | — | — | — | 6.71 |
Uses
Applications
Where Silver iodosulfide is used.
Solid-state batteriesElectrochemical sensorsSolid electrolyte research
Reference
Frequently Asked Questions
Common questions about Silver iodosulfide, answered from cross-validated data.
What is Ag3SI?
Silver iodosulfide is a crystalline solid known for its unique ionic conductivity properties. It is primarily studied and utilized in the field of solid-state ionics for the development of advanced electrochemical devices.
More questions
What is Ag3SI used for?
Silver iodosulfide (Ag3SI) is used in solid-state batteries, electrochemical sensors, and solid electrolyte research.
What is the band gap of Ag3SI?
Silver iodosulfide (Ag3SI) has a DFT-computed band gap of 0.17–0.62 eV across 28 reported structures.
Is Ag3SI a metal, semiconductor, or insulator?
With a band gap up to 0.62 eV it is a semiconductor.
Is Ag3SI thermodynamically stable?
Silver iodosulfide (Ag3SI) has a lowest energy above hull of 0.067 eV/atom (metastable).
What is the crystal structure of Ag3SI?
The lowest-energy reported polymorph of Silver iodosulfide (Ag3SI) is trigonal symmetry, space group R3 (No. 146).
What is the density of Ag3SI?
The computed density of the ground-state structure of Silver iodosulfide (Ag3SI) is 6.58 g/cm³.
How many polymorphs of Ag3SI are known?
28 structures of Ag3SI are reported across 3 databases, spanning 7 distinct space groups.
What elements does Ag3SI contain?
Silver iodosulfide (Ag3SI) contains Ag, I, and S (3 elements).
Where does the data for Ag3SI come from?
Ag3SI data is cross-referenced from materials_project, jarvis, mpaloe.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- jarvis — Data from JARVIS (NIST). Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020).
- mpaloe — Data from mpaloe.
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