ScSnAu
ScSnAu is a stable, semiconducting ternary intermetallic compound containing scandium, tin, and gold.
About ScSnAu
ScSnAu is a distinct intermetallic compound composed of scandium, tin, and gold. As a thermodynamically stable phase residing on the convex hull, it represents a robust structural configuration within its chemical system.
This material exhibits semiconducting electronic behavior, positioning it as a subject of interest for fundamental research into electronic materials. Its presence across multiple structural databases highlights its significance in the study of ternary intermetallic systems.
Key Properties
Cross-validated computational properties for ScSnAu, 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 ScSnAu. 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 ScSnAu, 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. |
|---|---|---|---|---|---|
| F-43m (No. 216) | cubic | 0.20 | 0.0000 | -0.782 | — |
| F-43m (No. 216) | cubic | 0.12 | 0.0000 | -29.763 | 8.84 |
| — | — | 0.43 | 0.0012 | -0.794 | — |
| P63mc (No. 186) | hexagonal | 0.00 | 0.0691 | -29.694 | 9.10 |
| — | — | 0.00 | 0.0693 | -0.726 | — |
| P63mc (No. 186) | hexagonal | 0.00 | 0.0784 | -0.703 | — |
| — | — | 0.00 | 0.1590 | -0.637 | — |
| — | — | 0.00 | 0.1670 | -0.629 | — |
| — | — | 0.00 | 0.1675 | -0.628 | — |
| — | — | 0.00 | 0.1724 | -0.623 | — |
| — | — | 0.00 | 0.1724 | -0.623 | — |
| — | — | 0.43 | 0.3415 | -0.454 | — |
Applications
Where ScSnAu is used.
Frequently Asked Questions
Common questions about ScSnAu, answered from cross-validated data.
What is ScSnAu?
ScSnAu is a stable, semiconducting ternary intermetallic compound containing scandium, tin, and gold.
What is ScSnAu used for?
What is the band gap of ScSnAu?
Is ScSnAu a metal, semiconductor, or insulator?
Is ScSnAu thermodynamically stable?
What is the crystal structure of ScSnAu?
How many polymorphs of ScSnAu are known?
What elements does ScSnAu contain?
Where does the data for ScSnAu come from?
How It Compares
As a unique ternary phase, ScSnAu serves as a primary reference point for investigating the interplay between transition metals and main-group elements in this specific chemical space.
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.
- cod — Data from the Crystallography Open Database (crystallography.net/cod/). Cite: Grazulis et al., J. Appl. Cryst. 42, 726 (2009). (CC0-1.0)
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