Al2S3
Aluminum sulfide · dialuminum trisulfide
Aluminum sulfide is a stable, wide-gap insulating material composed of aluminum and sulfur that is primarily utilized in specialized materials science research.
About Aluminum sulfide
Aluminum sulfide is a thermodynamically stable binary compound composed of aluminum and sulfur. As a wide-gap insulator, it exhibits distinct electronic properties that differentiate it from metallic or semiconducting sulfides, making it a subject of interest for fundamental materials research.
Due to its structural diversity, with numerous reported configurations across major databases, this compound serves as a key model for understanding bonding and stability in metal-chalcogenide systems. Its unique electronic nature provides a platform for exploring insulating behavior in non-oxide ceramics.
Key Properties
Cross-validated computational properties for Aluminum sulfide, 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 Al2S3. 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 Al2S3, 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. |
|---|---|---|---|---|---|
| Cc (No. 9) | monoclinic | 3.04 | 0.0000 | -8.750 | 2.29 |
| P61 (No. 169) | hexagonal | 2.82 | 0.0008 | -8.749 | 2.35 |
| I41/amd (No. 141) | tetragonal | 2.07 | 0.0029 | -8.747 | 2.69 |
| R-3c (No. 167) | trigonal | 2.43 | 0.0413 | -8.709 | 2.90 |
| P3m1 (No. 156) | trigonal | 0.00 | 0.1368 | -8.613 | 2.64 |
| P1 (No. 1) | triclinic | 1.02 | 0.4947 | -8.255 | 1.57 |
| P1 (No. 1) | triclinic | 0.00 | 0.5459 | -8.204 | 1.65 |
| P1 (No. 1) | triclinic | 0.00 | 0.9307 | -7.820 | 1.65 |
| P1 (No. 1) | triclinic | 0.00 | 2.0976 | -6.653 | 1.64 |
| Cc (No. 9) | — | — | — | — | — |
| P61 (No. 169) | hexagonal | — | — | — | 0.39 |
| Cc (No. 9) | Monoclinic | — | — | — | 2.24 |
Applications
Where Aluminum sulfide is used.
Frequently Asked Questions
Common questions about Aluminum sulfide, answered from cross-validated data.
What is Al2S3?
Aluminum sulfide is a stable, wide-gap insulating material composed of aluminum and sulfur that is primarily utilized in specialized materials science research.
What is Al2S3 used for?
What is the band gap of Al2S3?
Is Al2S3 a metal, semiconductor, or insulator?
Is Al2S3 thermodynamically stable?
What is the crystal structure of Al2S3?
What is the density of Al2S3?
How many polymorphs of Al2S3 are known?
What elements does Al2S3 contain?
Where does the data for Al2S3 come from?
How It Compares
As a standalone representative of its class within this context, aluminum sulfide serves as a critical benchmark for insulating metal sulfides. Its thermodynamic stability on the convex hull establishes it as a robust reference point for researchers investigating the structural evolution of aluminum-based chalcogenides.
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).
- cod — Data from the Crystallography Open Database. Cite: Grazulis et al., Nucleic Acids Res. 40, D420 (2012).
- mpaloe — Data from mpaloe.
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