Sc2Se3
Sc2Se3 is a stable semiconducting binary compound formed from scandium and selenium.
About Sc2Se3
Sc2Se3 is a semiconducting compound composed of scandium and selenium. As a thermodynamically stable phase residing on the convex hull, it represents a robust structural arrangement that is well-documented across multiple materials databases. Its electronic character makes it a subject of interest for fundamental studies in chalcogenide materials science.
Researchers value this compound for its structural consistency and predictable behavior within its chemical system. Given the significant number of reported structures, it serves as a reliable reference point for investigating the interplay between scandium and selenium in solid-state chemistry.
Key Properties
Cross-validated computational properties for Sc2Se3, aggregated across 5 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 Sc2Se3. 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 Sc2Se3, 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. |
|---|---|---|---|---|---|
| Immm (No. 71) | orthorhombic | 0.80 | 0.0000 | -1.766 | — |
| Fddd (No. 70) | orthorhombic | 0.63 | 0.0000 | -15.110 | 4.46 |
| — | — | 0.60 | 0.0018 | -1.714 | — |
| — | — | 0.82 | 0.0020 | -1.713 | — |
| — | — | 1.05 | 0.0204 | -1.695 | — |
| Immm (No. 71) | orthorhombic | 0.62 | 0.0267 | -15.083 | 4.41 |
| — | — | 0.80 | 0.0294 | -1.686 | — |
| C2/c (No. 15) | monoclinic | 0.54 | 0.0355 | -15.074 | 4.47 |
| — | — | 0.00 | 0.0355 | -1.680 | — |
| — | — | 1.20 | 0.0516 | -1.664 | — |
| — | — | 1.25 | 0.0765 | -1.639 | — |
| — | — | 1.00 | 0.1644 | -1.551 | — |
Applications
Where Sc2Se3 is used.
Frequently Asked Questions
Common questions about Sc2Se3, answered from cross-validated data.
What is Sc2Se3?
Sc2Se3 is a stable semiconducting binary compound formed from scandium and selenium.
What is Sc2Se3 used for?
What is the band gap of Sc2Se3?
Is Sc2Se3 a metal, semiconductor, or insulator?
Is Sc2Se3 thermodynamically stable?
What is the crystal structure of Sc2Se3?
What is the density of Sc2Se3?
How many polymorphs of Sc2Se3 are known?
What elements does Sc2Se3 contain?
Where does the data for Sc2Se3 come from?
How It Compares
As a thermodynamically stable phase, Sc2Se3 represents a foundational example of scandium-based chalcogenides. It serves as a primary reference point for understanding the structural diversity and electronic properties inherent to this binary system.
Data sources & attribution
- jarvis — Data from JARVIS (jarvis.nist.gov), NIST. Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020). (LicenseRef-US-Gov-PD)
- materials_project — Data from the Materials Project (materialsproject.org). Cite: Jain et al., APL Materials 1, 011002 (2013). (CC-BY-4.0)
- 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)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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