RhScSi2
RhScSi2 is a stable, metallic ternary alloy composed of rhodium, scandium, and silicon that serves as a subject of study in catalytic materials research.
About RhScSi2
RhScSi2 is a metallic ternary compound belonging to the platinum-group alloy catalyst family. Its position on the convex hull indicates it is a thermodynamically stable phase, making it a robust candidate for materials science investigations. The material is characterized by its metallic electronic nature, which is a key feature for its potential utility in catalytic processes.
This compound is notable for its structural diversity, supported by multiple reported entries across various databases. Its composition, blending a platinum-group metal with scandium and silicon, positions it as a specialized material for exploring complex catalytic pathways where electronic conductivity and structural stability are paramount.
Key Properties
Cross-validated computational properties for RhScSi2, 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 RhScSi2. 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 RhScSi2, 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. |
|---|---|---|---|---|---|
| Pnma (No. 62) | orthorhombic | 0.00 | 0.0000 | -7.052 | 5.59 |
| P4/mmm (No. 123) | — | — | — | — | — |
| — | — | — | — | — | 5.48 |
| — | — | — | — | — | — |
| — | — | — | — | — | — |
| No. 0 | unknown | — | — | — | 1.41 |
| No. 0 | unknown | — | — | — | 0.35 |
Applications
Where RhScSi2 is used.
Frequently Asked Questions
Common questions about RhScSi2, answered from cross-validated data.
What is RhScSi2?
RhScSi2 is a stable, metallic ternary alloy composed of rhodium, scandium, and silicon that serves as a subject of study in catalytic materials research.
What is RhScSi2 used for?
What is the band gap of RhScSi2?
Is RhScSi2 a metal, semiconductor, or insulator?
Is RhScSi2 thermodynamically stable?
What is the crystal structure of RhScSi2?
What is the density of RhScSi2?
How many polymorphs of RhScSi2 are known?
What elements does RhScSi2 contain?
Where does the data for RhScSi2 come from?
How It Compares
Within the platinum-group alloy catalysts class.
Within the broader class of platinum-group alloy catalysts, RhScSi2 stands out for its specific ternary stoichiometry compared to binary systems like As2Pt or GeRu. While many members of this group are binary intermetallics, the inclusion of scandium and silicon allows RhScSi2 to occupy a distinct structural niche, offering different coordination environments than simpler compounds like LaRh or BaPd.
Related Compounds
Other Platinum-Group Alloy Catalysts in the database.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- nomad — Data from NOMAD. Cite: Draxl & Scheffler, J. Phys. Mater. 2, 036001 (2019).
- omat24 — Data from OMat24 (Meta FAIR). Cite: Barroso-Luque et al., arXiv 2410.12771 (2024).
- alexandria — Data from alexandria.
- cod — Data from the Crystallography Open Database. Cite: Grazulis et al., Nucleic Acids Res. 40, D420 (2012).
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