AgAuS2
AgAuS2 is a semiconducting ternary sulfide compound containing silver and gold that exhibits metastable thermodynamic characteristics.
About AgAuS2
AgAuS2 is a ternary sulfide compound composed of silver, gold, and sulfur. As a semiconducting material, it represents a complex arrangement of transition metals within a chalcogenide framework, drawing interest for its unique electronic properties and potential for structural diversity.
Despite its existence in multiple reported structural configurations, the compound is characterized as being above the thermodynamic hull. This suggests that while it can be synthesized or modeled, it remains a metastable phase that requires specific conditions for formation compared to more stable binary or ternary alternatives.
Key Properties
Cross-validated computational properties for AgAuS2, 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.
Cross-Source DFT Agreement
How well independent DFT databases agree on the thermodynamics of AgAuS2. 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 AgAuS2, 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. |
|---|---|---|---|---|---|
| Pccm (No. 49) | orthorhombic | 0.22 | 0.1349 | -21.959 | 5.94 |
| No. 0 | unknown | — | — | — | 0.67 |
| Pccm (No. 49) | Orthorhombic | — | — | — | 5.96 |
| Pccm (No. 49) | — | — | — | — | — |
| Pccm (No. 49) | Orthorhombic | — | — | — | 5.66 |
| Pccm (No. 49) | Orthorhombic | — | — | — | 5.83 |
Applications
Where AgAuS2 is used.
Frequently Asked Questions
Common questions about AgAuS2, answered from cross-validated data.
What is AgAuS2?
AgAuS2 is a semiconducting ternary sulfide compound containing silver and gold that exhibits metastable thermodynamic characteristics.
What is AgAuS2 used for?
What is the band gap of AgAuS2?
Is AgAuS2 a metal, semiconductor, or insulator?
Is AgAuS2 thermodynamically stable?
What is the crystal structure of AgAuS2?
What is the density of AgAuS2?
How many polymorphs of AgAuS2 are known?
What elements does AgAuS2 contain?
Where does the data for AgAuS2 come from?
How It Compares
As a unique ternary sulfide, AgAuS2 occupies a specialized niche in materials science. Without direct structural siblings in this specific class, it serves as an intriguing case study for how noble metals like silver and gold can be integrated into a stable sulfur-based lattice, highlighting the challenges of maintaining thermodynamic equilibrium in complex chalcogenide systems.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- cod — Data from the Crystallography Open Database. Cite: Grazulis et al., Nucleic Acids Res. 40, D420 (2012).
- mpaloe — Data from mpaloe.
- jarvis — Data from JARVIS (NIST). Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020).
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