As4S5
As4S5 is a semiconducting arsenic sulfide compound that is theoretically predicted to be stable enough for laboratory synthesis.
About As4S5
As4S5 is a semiconducting binary compound composed of arsenic and sulfur. Its electronic properties and structural characteristics place it within the broader family of chalcogenide materials, which are frequently investigated for their unique optical and electronic behaviors. The compound is considered to be near the thermodynamic hull, suggesting that it is a viable candidate for experimental synthesis. With multiple reported structures across various databases, it remains a subject of interest for researchers exploring the complex phase space of arsenic-sulfur systems.
Key Properties
Cross-validated computational properties for As4S5, 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 As4S5. 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 As4S5, 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/m (No. 11) | monoclinic | 2.00 | 0.0034 | -11.155 | 3.11 |
| P21/m (No. 11) | — | — | — | — | — |
| P21/m (No. 11) | Monoclinic | — | — | — | 2.76 |
| P21/m (No. 11) | Monoclinic | — | — | — | 2.89 |
| P21/m (No. 11) | Monoclinic | — | — | — | 2.83 |
| No. 0 | unknown | — | — | — | 0.45 |
Applications
Where As4S5 is used.
Frequently Asked Questions
Common questions about As4S5, answered from cross-validated data.
What is As4S5?
As4S5 is a semiconducting arsenic sulfide compound that is theoretically predicted to be stable enough for laboratory synthesis.
What is As4S5 used for?
What is the band gap of As4S5?
Is As4S5 a metal, semiconductor, or insulator?
Is As4S5 thermodynamically stable?
What is the crystal structure of As4S5?
What is the density of As4S5?
How many polymorphs of As4S5 are known?
What elements does As4S5 contain?
Where does the data for As4S5 come from?
How It Compares
As a binary arsenic sulfide, As4S5 represents a specific stoichiometry within the diverse landscape of chalcogenide semiconductors. While it exists as part of a complex system of arsenic-sulfur phases, it stands out for its structural diversity and potential for synthesis, providing a distinct point of study for those mapping the stability limits of non-oxide semiconductor materials.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- jarvis — Data from JARVIS (NIST). Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020).
- mpaloe — Data from mpaloe.
- cod — Data from the Crystallography Open Database. Cite: Grazulis et al., Nucleic Acids Res. 40, D420 (2012).
Analyze As4S5 in the Lattice Graph platform
Polymorph comparison, confidence scoring, supply-chain risk, and patent monitoring — across 53 integrated data sources.
Explore the Platform →