ScSe
ScSe is a thermodynamically stable, metallic compound formed from scandium and selenium.
About ScSe
ScSe is a metallic inorganic compound composed of scandium and selenium. It is recognized for its thermodynamic stability, as it sits directly on the convex hull, indicating a highly favorable energetic state under standard conditions.
This material is notable for its significant structural diversity, with a vast number of reported configurations across major databases. Its metallic electronic character makes it a subject of interest for fundamental research into transition metal chalcogenides.
Key Properties
Cross-validated computational properties for ScSe, 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 ScSe. 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 ScSe, 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. |
|---|---|---|---|---|---|
| — | — | 0.00 | 0.0000 | -1.607 | — |
| Fm-3m (No. 225) | cubic | 0.00 | 0.0000 | -1.682 | — |
| Fm-3m (No. 225) | cubic | 0.00 | 0.0000 | -14.644 | 5.04 |
| — | — | 0.00 | 0.0029 | -1.604 | — |
| — | — | 0.00 | 0.0128 | -1.594 | — |
| — | — | 0.00 | 0.0171 | -1.590 | — |
| — | — | 0.00 | 0.0508 | -1.556 | — |
| — | — | 0.00 | 0.2884 | -1.318 | — |
| — | — | 0.00 | 0.3337 | -1.273 | — |
| — | — | 0.00 | 0.3893 | -1.217 | — |
| — | — | 0.00 | 0.4868 | -1.120 | — |
| P1 (No. 1) | triclinic | — | — | — | 5.16 |
Applications
Where ScSe is used.
Frequently Asked Questions
Common questions about ScSe, answered from cross-validated data.
What is ScSe?
ScSe is a thermodynamically stable, metallic compound formed from scandium and selenium.
What is ScSe used for?
What is the band gap of ScSe?
Is ScSe a metal, semiconductor, or insulator?
Is ScSe thermodynamically stable?
What is the crystal structure of ScSe?
How many polymorphs of ScSe are known?
What elements does ScSe contain?
Where does the data for ScSe come from?
How It Compares
As a standalone entry in this context, ScSe serves as a primary reference point for studying the interactions between scandium and selenium. Its position on the convex hull establishes it as a robust and stable baseline for exploring the wider landscape of binary transition metal chalcogenides.
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)
- 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)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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