Ag3AsS4
xanthoconite · silver arsenic sulfide
Ag3AsS4 is a thermodynamically stable semiconducting sulfide compound composed of silver, arsenic, and sulfur.
About xanthoconite
Ag3AsS4 is a semiconducting ternary sulfide that exists as a thermodynamically stable phase on the convex hull. Its structural versatility is evidenced by multiple reported configurations across major materials databases, highlighting its significance in complex chalcogenide chemistry.
As a stable compound, it serves as a key subject for understanding the bonding interactions between silver, arsenic, and sulfur. Its electronic character makes it an interesting candidate for studies involving semiconducting materials and their potential for specialized optoelectronic applications.
Key Properties
Cross-validated computational properties for xanthoconite, 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 Ag3AsS4. 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 Ag3AsS4, 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 | 0.36 | 0.0000 | -14.005 | 4.84 |
| No. 0 | unknown | — | — | — | 0.76 |
| Pmn21 (No. 31) | Orthorhombic | — | — | — | 4.67 |
| Pmn21 (No. 31) | Orthorhombic | — | — | — | 4.89 |
| Pmn21 (No. 31) | Orthorhombic | — | — | — | 4.83 |
| Pmn21 (No. 31) | — | — | — | — | — |
Applications
Where xanthoconite is used.
Frequently Asked Questions
Common questions about xanthoconite, answered from cross-validated data.
What is Ag3AsS4?
Ag3AsS4 is a thermodynamically stable semiconducting sulfide compound composed of silver, arsenic, and sulfur.
What is Ag3AsS4 used for?
What is the band gap of Ag3AsS4?
Is Ag3AsS4 a metal, semiconductor, or insulator?
Is Ag3AsS4 thermodynamically stable?
What is the crystal structure of Ag3AsS4?
What is the density of Ag3AsS4?
How many polymorphs of Ag3AsS4 are known?
What elements does Ag3AsS4 contain?
Where does the data for Ag3AsS4 come from?
How It Compares
As a distinct ternary sulfide, Ag3AsS4 represents a well-defined structural arrangement within the broader family of silver-arsenic-sulfur compounds. It stands out due to its thermodynamic stability, which provides a reliable baseline for researchers investigating the phase space of complex chalcogenides.
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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