ScSi
ScSi is a thermodynamically stable, metallic intermetallic compound composed of scandium and silicon that is primarily investigated for its potential in advanced anode technologies.
About ScSi
ScSi is a metallic intermetallic compound that stands out for its thermodynamic stability within the silicon-based material landscape. By occupying a position on the convex hull, it represents a robust phase that maintains structural integrity, making it a subject of significant interest for researchers investigating new electrode architectures.
Its metallic nature distinguishes it from traditional semiconductor-based silicon anodes, offering unique electronic pathways for charge transport. As a highly studied phase with extensive structural data available, it serves as a foundational material for understanding the complex interactions between transition metals and silicon in energy storage environments.
Key Properties
Cross-validated computational properties for ScSi, aggregated across 4 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 ScSi. 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 ScSi, 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. |
|---|---|---|---|---|---|
| Cmcm (No. 63) | orthorhombic | 0.00 | 0.0000 | -0.817 | — |
| — | — | 0.00 | 0.0000 | -0.838 | — |
| Cmcm (No. 63) | orthorhombic | 0.00 | 0.0000 | -10.945 | 3.34 |
| — | — | 0.00 | 0.3111 | -0.527 | — |
| — | — | 0.00 | 0.3998 | -0.438 | — |
| — | — | 0.00 | 0.4298 | -0.408 | — |
| P-6m2 (No. 187) | hexagonal | 0.00 | 0.4545 | -0.363 | — |
| — | — | 0.00 | 0.4628 | -0.375 | — |
| — | — | 0.00 | 0.4742 | -0.364 | — |
| F-43m (No. 216) | cubic | 0.00 | 1.2467 | 0.429 | — |
| — | — | 0.00 | 1.3283 | 0.490 | — |
| F-43m (No. 216) | cubic | 0.00 | 1.3287 | -9.616 | 2.06 |
Applications
Where ScSi is used.
Frequently Asked Questions
Common questions about ScSi, answered from cross-validated data.
What is ScSi?
ScSi is a thermodynamically stable, metallic intermetallic compound composed of scandium and silicon that is primarily investigated for its potential in advanced anode technologies.
What is ScSi used for?
What is the band gap of ScSi?
Is ScSi a metal, semiconductor, or insulator?
Is ScSi thermodynamically stable?
What is the crystal structure of ScSi?
How many polymorphs of ScSi are known?
What elements does ScSi contain?
Where does the data for ScSi come from?
How It Compares
Within the silicon anode materials class.
Unlike the semiconducting or insulating nature of many silicon-based materials like Si or Mg2Si, ScSi provides a metallic character that can be advantageous for electrical conductivity in anode applications. While compounds such as MoSi2 or BaSi2 are often explored for their specific structural or optical properties, ScSi is notable for its thermodynamic stability, positioning it as a reliable candidate compared to more volatile or metastable silicides.
Related Compounds
Other Silicon Anode Materials in the database.
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)
- 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)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
Analyze ScSi in the Lattice Graph platform
Polymorph comparison, confidence scoring, supply-chain risk, and patent monitoring — across 85 source databases.
Explore the Platform →