Sc2S3
Sc2S3 is a thermodynamically stable, semiconducting inorganic sulfide compound.
About Sc2S3
Sc2S3 is a thermodynamically stable sulfide compound that exhibits semiconducting electronic behavior. As a member of the scandium-sulfur system, it represents a significant phase that sits securely on the convex hull, indicating robust stability under standard conditions.
With a high degree of structural diversity reported across multiple databases, this material is a subject of interest for researchers investigating complex chalcogenide systems. Its semiconducting nature makes it a candidate for specialized electronic and optoelectronic applications where stable, non-metallic inorganic materials are required.
Key Properties
Cross-validated computational properties for Sc2S3, 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.
Cross-Source DFT Agreement
How well independent DFT databases agree on the thermodynamics of Sc2S3. 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 Sc2S3, 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. |
|---|---|---|---|---|---|
| — | — | 1.23 | 0.0000 | -2.092 | — |
| Fddd (No. 70) | orthorhombic | 1.03 | 0.0000 | -11.551 | 2.88 |
| Fddd (No. 70) | orthorhombic | 0.98 | 0.0000 | -2.088 | — |
| — | — | 1.24 | 0.0001 | -2.092 | — |
| C2/m (No. 12) | monoclinic | 1.05 | 0.0028 | -2.085 | — |
| C2/m (No. 12) | monoclinic | 0.96 | 0.0037 | -11.548 | 2.89 |
| — | — | 1.70 | 0.0212 | -2.071 | — |
| — | — | 1.45 | 0.0220 | -2.070 | — |
| — | — | 1.65 | 0.0320 | -2.060 | — |
| — | — | 1.67 | 0.0429 | -2.049 | — |
| — | — | 1.01 | 0.0617 | -2.030 | — |
| — | — | 1.89 | 0.0638 | -2.028 | — |
Applications
Where Sc2S3 is used.
Frequently Asked Questions
Common questions about Sc2S3, answered from cross-validated data.
What is Sc2S3?
Sc2S3 is a thermodynamically stable, semiconducting inorganic sulfide compound.
What is Sc2S3 used for?
What is the band gap of Sc2S3?
Is Sc2S3 a metal, semiconductor, or insulator?
Is Sc2S3 thermodynamically stable?
What is the crystal structure of Sc2S3?
What is the density of Sc2S3?
How many polymorphs of Sc2S3 are known?
What elements does Sc2S3 contain?
Where does the data for Sc2S3 come from?
How It Compares
As a thermodynamically stable semiconducting sulfide, Sc2S3 serves as a foundational reference point for scandium-based chalcogenides. It occupies a distinct position in the landscape of inorganic sulfides, providing a stable structural framework that contrasts with less stable or metallic alternatives in the broader class of transition metal sulfides.
Data sources & attribution
- oqmd — Data from the OQMD (oqmd.org). Cite: Saal et al., JOM 65, 1501 (2013); Kirklin et al., npj Comp. Mater. 1, 15010 (2015). (CC-BY-4.0)
- materials_project — Data from the Materials Project (materialsproject.org). Cite: Jain et al., APL Materials 1, 011002 (2013). (CC-BY-4.0)
- jarvis — Data from JARVIS (jarvis.nist.gov), NIST. Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020). (LicenseRef-US-Gov-PD)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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