AlAgS2
AlAgS2 is a thermodynamically stable semiconducting ternary sulfide compound.
About AlAgS2
AlAgS2 is a distinct ternary sulfide that maintains thermodynamic stability within its structural landscape. As a semiconducting material, it represents a stable configuration of silver, aluminum, and sulfur atoms that has been characterized across multiple structural databases.
Its existence on the convex hull underscores its robustness as a material phase. This stability makes it a subject of interest for researchers investigating the electronic and structural behaviors of ternary chalcogenides.
Key Properties
Cross-validated computational properties for AlAgS2, 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 AlAgS2. 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 AlAgS2, 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. |
|---|---|---|---|---|---|
| — | — | 2.05 | 0.0000 | -0.908 | — |
| I-42d (No. 122) | tetragonal | 1.98 | 0.0000 | -0.870 | — |
| I-42d (No. 122) | tetragonal | 1.90 | 0.0000 | -11.943 | 3.90 |
| P3m1 (No. 156) | trigonal | 1.84 | 0.0621 | -0.808 | — |
| P3m1 (No. 156) | trigonal | 1.70 | 0.0704 | -11.873 | 4.41 |
| R3m (No. 160) | trigonal | 1.68 | 0.0789 | -0.791 | — |
| R3m (No. 160) | trigonal | 1.57 | 0.0852 | -11.858 | 4.38 |
| P4mm (No. 99) | tetragonal | 0.00 | 0.3219 | -0.548 | — |
| P3m1 (No. 156) | trigonal | — | — | — | 4.55 |
| I-42d (No. 122) | tetragonal | — | — | — | 3.90 |
| R3m (No. 160) | trigonal | — | — | — | 4.38 |
| P3m1 (No. 156) | trigonal | — | — | — | 4.51 |
Applications
Where AlAgS2 is used.
Frequently Asked Questions
Common questions about AlAgS2, answered from cross-validated data.
What is AlAgS2?
AlAgS2 is a thermodynamically stable semiconducting ternary sulfide compound.
What is AlAgS2 used for?
What is the band gap of AlAgS2?
Is AlAgS2 a metal, semiconductor, or insulator?
Is AlAgS2 thermodynamically stable?
What is the crystal structure of AlAgS2?
How many polymorphs of AlAgS2 are known?
What elements does AlAgS2 contain?
Where does the data for AlAgS2 come from?
How It Compares
As a stable ternary sulfide, AlAgS2 serves as a foundational example of how silver and aluminum can integrate with sulfur to form a reliable semiconducting framework, providing a baseline for exploring similar multinary chalcogenide systems.
Data sources & attribution
- 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)
- jarvis — Data from JARVIS (jarvis.nist.gov), NIST. Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020). (LicenseRef-US-Gov-PD)
- 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)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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