AlSCl3O2
This compound is an inorganic chemical species containing aluminum, sulfur, chlorine, and oxygen. It is primarily utilized as a specialized reagent in chemical synthesis and laboratory research settings.
AlClOS
Overview
Key Properties
Cross-validated computational properties for AlSCl3O2, 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.
3.96 eV
Range across DFT structures
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.
0.000 eV/atom
Best (lowest) across sources
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.
On hull (stable)
1 DFT source
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
3
3 databases, 2 space groups
Crystallography
Reported Structures
Lowest-energy structures reported for AlSCl3O2, 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. |
|---|---|---|---|---|---|
| P-1 (No. 2) | triclinic | 3.96 | 0.0000 | -5.164 | 1.80 |
| No. 0 | unknown | — | — | — | 1.04 |
| P-1 (No. 2) | — | — | — | — | — |
Uses
Applications
Where AlSCl3O2 is used.
Chemical synthesisLaboratory researchCatalytic processes
Reference
Frequently Asked Questions
Common questions about AlSCl3O2, answered from cross-validated data.
What is AlSCl3O2?
This compound is an inorganic chemical species containing aluminum, sulfur, chlorine, and oxygen. It is primarily utilized as a specialized reagent in chemical synthesis and laboratory research settings.
What is AlSCl3O2 used for?
AlSCl3O2 is used in chemical synthesis, laboratory research, and catalytic processes.
What is the band gap of AlSCl3O2?
AlSCl3O2 has a DFT-computed band gap of 3.96 eV across 3 reported structures.
Is AlSCl3O2 a metal, semiconductor, or insulator?
With a wide band gap up to 3.96 eV it is an insulator / wide-band-gap material.
Is AlSCl3O2 thermodynamically stable?
Yes — AlSCl3O2 sits on the convex hull (energy above hull 0 eV/atom), i.e. on hull (stable).
What is the crystal structure of AlSCl3O2?
The lowest-energy reported polymorph of AlSCl3O2 is triclinic symmetry, space group P-1 (No. 2).
What is the density of AlSCl3O2?
The computed density of the ground-state structure of AlSCl3O2 is 1.80 g/cm³.
How many polymorphs of AlSCl3O2 are known?
3 structures of AlSCl3O2 are reported across 3 databases, spanning 2 distinct space groups.
What elements does AlSCl3O2 contain?
AlSCl3O2 contains Al, Cl, O, and S (4 elements).
Where does the data for AlSCl3O2 come from?
AlSCl3O2 data is cross-referenced from materials_project, cod, jarvis.
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).
- jarvis — Data from JARVIS (NIST). Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020).
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