Ag6P2S8
This compound is a silver-based thiophosphate material characterized by its complex crystalline structure. It is primarily studied for its potential role as a solid-state electrolyte in advanced energy storage systems.
AgPS
Overview
Key Properties
Cross-validated computational properties for Ag6P2S8, 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.
0.99 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.
0.000 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.
On hull (stable)
2 DFT sources
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
4
3 databases, 1 space group
Crystallography
Reported Structures
Lowest-energy structures reported for Ag6P2S8, 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. |
|---|---|---|---|---|---|
| Pmn21 (No. 31) | orthorhombic | 0.99 | 0.0000 | -13.407 | 4.66 |
| — | — | — | — | — | 3.64 |
| Pmn21 (No. 31) | — | — | — | — | — |
| Pmn21 (No. 31) | — | — | — | — | — |
Uses
Applications
Where Ag6P2S8 is used.
Solid-state battery researchIonic conductor developmentMaterials science experimentation
Reference
Frequently Asked Questions
Common questions about Ag6P2S8, answered from cross-validated data.
What is Ag6P2S8?
This compound is a silver-based thiophosphate material characterized by its complex crystalline structure. It is primarily studied for its potential role as a solid-state electrolyte in advanced energy storage systems.
More questions
What is Ag6P2S8 used for?
Ag6P2S8 is used in solid-state battery research, ionic conductor development, and materials science experimentation.
What is the band gap of Ag6P2S8?
Ag6P2S8 has a DFT-computed band gap of 0.99 eV across 4 reported structures.
Is Ag6P2S8 a metal, semiconductor, or insulator?
With a band gap up to 0.99 eV it is a semiconductor.
Is Ag6P2S8 thermodynamically stable?
Yes — Ag6P2S8 sits on the convex hull (energy above hull 0 eV/atom), i.e. on hull (stable).
What is the crystal structure of Ag6P2S8?
The lowest-energy reported polymorph of Ag6P2S8 is orthorhombic symmetry, space group Pmn21 (No. 31).
What is the density of Ag6P2S8?
The computed density of the ground-state structure of Ag6P2S8 is 4.66 g/cm³.
How many polymorphs of Ag6P2S8 are known?
4 structures of Ag6P2S8 are reported across 3 databases, spanning 1 distinct space group.
What elements does Ag6P2S8 contain?
Ag6P2S8 contains Ag, P, and S (3 elements).
Where does the data for Ag6P2S8 come from?
Ag6P2S8 data is cross-referenced from materials_project, omat24, aflow.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- omat24 — Data from OMat24 (Meta FAIR). Cite: Barroso-Luque et al., arXiv 2410.12771 (2024).
- aflow — Data from AFLOW. Cite: Curtarolo et al., Comp. Mater. Sci. 58, 218 (2012).
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