Ag2PS3
Ag2PS3 is a semiconducting silver phosphorus sulfide compound that is considered a likely candidate for experimental synthesis.
About Ag2PS3
Ag2PS3 is a ternary silver phosphorus sulfide compound that exhibits semiconducting electronic behavior. Its position near the thermodynamic stability hull suggests that it is a viable target for experimental synthesis and structural characterization.
As a member of the broader family of metal phosphorus sulfides, this material is of interest for its potential role in optoelectronic or electrochemical applications. Its structural diversity, evidenced by multiple reported configurations, highlights its flexibility as a platform for materials engineering.
Key Properties
Cross-validated computational properties for Ag2PS3, 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 Ag2PS3. Tight agreement means computed properties can be trusted without re-running calculations.
Only 1 independent DFT source (materials_project) reports a hull energy for Ag2PS3, so cross-source agreement can't be assessed yet.
Reported Structures
Lowest-energy structures reported for Ag2PS3, 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/c (No. 14) | monoclinic | 1.78 | 0.0017 | -12.882 | 4.31 |
| P212121 (No. 19) | orthorhombic | 1.45 | 0.0107 | -12.873 | 4.45 |
| P21/c (No. 14) | monoclinic | — | — | — | 4.54 |
| P212121 (No. 19) | orthorhombic | — | — | — | 4.70 |
| P63cm (No. 185) | hexagonal | — | — | — | — |
| P21/c (No. 14) | monoclinic | — | — | — | 4.54 |
Applications
Where Ag2PS3 is used.
Frequently Asked Questions
Common questions about Ag2PS3, answered from cross-validated data.
What is Ag2PS3?
Ag2PS3 is a semiconducting silver phosphorus sulfide compound that is considered a likely candidate for experimental synthesis.
What is Ag2PS3 used for?
What is the band gap of Ag2PS3?
Is Ag2PS3 a metal, semiconductor, or insulator?
Is Ag2PS3 thermodynamically stable?
What is the crystal structure of Ag2PS3?
What is the density of Ag2PS3?
How many polymorphs of Ag2PS3 are known?
What elements does Ag2PS3 contain?
Where does the data for Ag2PS3 come from?
How It Compares
As a unique ternary sulfide, Ag2PS3 serves as a representative example of the complex structural landscape found in silver-based chalcogenides. Without direct siblings in this specific dataset, it stands as a standalone subject for exploring how phosphorus-sulfur frameworks can be stabilized by silver cations in semiconducting architectures.
Data sources & attribution
- 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)
- nomad — Data from NOMAD (nomad-lab.eu). Cite: Draxl & Scheffler, J. Phys. Mater. 2, 036001 (2019). (CC-BY-4.0)
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