Sc2SO2
Sc2SO2 is a thermodynamically stable semiconducting material composed of scandium, sulfur, and oxygen.
About Sc2SO2
Sc2SO2 is a distinct inorganic compound characterized by its semiconducting electronic nature. As a material that resides on the convex hull, it exhibits notable thermodynamic stability, making it a subject of interest for researchers investigating complex ternary systems involving scandium, sulfur, and oxygen. The existence of multiple reported structures across various databases underscores its structural versatility and the potential for diverse physical behaviors depending on its atomic arrangement. This compound represents a specialized niche in materials science where the interplay between chalcogenide and oxide chemistry creates unique electronic landscapes. Its stability suggests that it could serve as a robust building block for future functional materials, particularly in applications where reliable semiconducting performance is required under varied conditions.
Key Properties
Cross-validated computational properties for Sc2SO2, 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.
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.
Reported Structures
Lowest-energy structures reported for Sc2SO2, 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. |
|---|---|---|---|---|---|
| P63/mmc (No. 194) | hexagonal | 2.01 | 0.0000 | -8.748 | 3.76 |
| Cm (No. 8) | Monoclinic | — | — | — | 1.82 |
| Cm (No. 8) | Monoclinic | — | — | — | 2.00 |
| Cm (No. 8) | Monoclinic | — | — | — | 2.06 |
| P63/mmc (No. 194) | — | — | — | — | — |
Applications
Where Sc2SO2 is used.
Frequently Asked Questions
Common questions about Sc2SO2, answered from cross-validated data.
What is Sc2SO2?
Sc2SO2 is a thermodynamically stable semiconducting material composed of scandium, sulfur, and oxygen.
What is Sc2SO2 used for?
What is the band gap of Sc2SO2?
Is Sc2SO2 a metal, semiconductor, or insulator?
Is Sc2SO2 thermodynamically stable?
What is the crystal structure of Sc2SO2?
What is the density of Sc2SO2?
How many polymorphs of Sc2SO2 are known?
What elements does Sc2SO2 contain?
Where does the data for Sc2SO2 come from?
How It Compares
As a unique ternary compound, Sc2SO2 occupies a specialized position within its chemical family, serving as a stable representative of scandium-based chalcogenide-oxides that warrants further exploration for its specific electronic properties.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- mpaloe — Data from mpaloe.
- jarvis — Data from JARVIS (NIST). Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020).
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