Ag2P2S6
Ag2P2S6 is a semiconducting silver phosphorus sulfide compound that is considered a viable candidate for experimental synthesis and material research.
About Ag2P2S6
Ag2P2S6 is a complex ternary sulfide composed of silver, phosphorus, and sulfur. As a semiconducting material, it represents a specialized class of chalcogenides that are of significant interest for their potential in optoelectronic and sensing technologies. Its electronic properties are dictated by the arrangement of the phosphorus-sulfur framework coupled with the silver cation sublattice.
This compound is characterized as a near-hull material, indicating that it occupies a favorable energetic position that supports its experimental synthesis. With multiple reported structural variations across databases, it is a subject of ongoing investigation for researchers looking to tune electronic behavior through structural modification.
Key Properties
Cross-validated computational properties for Ag2P2S6, aggregated across 4 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.
Reported Structures
Lowest-energy structures reported for Ag2P2S6, 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. |
|---|---|---|---|---|---|
| C2/m (No. 12) | monoclinic | 1.32 | 0.0047 | -11.125 | 3.51 |
| C2/m (No. 12) | — | — | — | — | — |
| — | — | — | — | — | 3.01 |
| — | — | — | — | — | 3.22 |
| No. 0 | unknown | — | — | — | 0.92 |
Applications
Where Ag2P2S6 is used.
Frequently Asked Questions
Common questions about Ag2P2S6, answered from cross-validated data.
What is Ag2P2S6?
Ag2P2S6 is a semiconducting silver phosphorus sulfide compound that is considered a viable candidate for experimental synthesis and material research.
What is Ag2P2S6 used for?
What is the band gap of Ag2P2S6?
Is Ag2P2S6 a metal, semiconductor, or insulator?
Is Ag2P2S6 thermodynamically stable?
What is the crystal structure of Ag2P2S6?
What is the density of Ag2P2S6?
How many polymorphs of Ag2P2S6 are known?
What elements does Ag2P2S6 contain?
Where does the data for Ag2P2S6 come from?
How It Compares
As a unique ternary sulfide, Ag2P2S6 serves as a representative example of how transition metal cations can be integrated into phosphorus-sulfur networks to modulate electronic character. It stands as a distinct candidate within the broader family of metal thiophosphates, offering a specific chemical environment that differentiates it from more common binary or simple ternary chalcogenides.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- aflow — Data from AFLOW. Cite: Curtarolo et al., Comp. Mater. Sci. 58, 218 (2012).
- omat24 — Data from OMat24 (Meta FAIR). Cite: Barroso-Luque et al., arXiv 2410.12771 (2024).
- cod — Data from the Crystallography Open Database. Cite: Grazulis et al., Nucleic Acids Res. 40, D420 (2012).
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