TiSiPt
TiSiPt is a stable semiconducting alloy composed of titanium, silicon, and platinum used in advanced catalytic research.
About TiSiPt
TiSiPt is a distinct member of the platinum-group alloy catalyst family, characterized by its semiconducting electronic behavior. As a thermodynamically stable phase residing on the convex hull, it represents a robust configuration of titanium, silicon, and platinum atoms that maintains structural integrity under standard conditions. The material is of significant interest for researchers investigating specialized catalytic surfaces. Its unique electronic structure offers a different pathway for surface reactions compared to pure platinum metals, making it a subject of ongoing study for high-performance chemical processing.
Key Properties
Cross-validated computational properties for TiSiPt, 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 TiSiPt. 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 TiSiPt, 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 | -0.948 | — |
| Pnma (No. 62) | orthorhombic | 0.00 | 0.0000 | -25.470 | 10.15 |
| Pnma (No. 62) | orthorhombic | 0.00 | 0.0001 | -0.948 | — |
| — | — | 0.00 | 0.0001 | -1.023 | — |
| F-43m (No. 216) | cubic | 0.97 | 0.0328 | -0.915 | — |
| — | — | 0.00 | 0.0436 | -0.979 | — |
| — | — | 0.94 | 0.0578 | -0.965 | — |
| F-43m (No. 216) | cubic | 0.90 | 0.0603 | -25.410 | 8.77 |
| — | — | 0.00 | 0.0793 | -0.944 | — |
| — | — | 0.00 | 0.1350 | -0.888 | — |
| — | — | 0.00 | 0.1847 | -0.838 | — |
| — | — | 0.00 | 0.2819 | -0.741 | — |
Applications
Where TiSiPt is used.
Frequently Asked Questions
Common questions about TiSiPt, answered from cross-validated data.
What is TiSiPt?
TiSiPt is a stable semiconducting alloy composed of titanium, silicon, and platinum used in advanced catalytic research.
What is TiSiPt used for?
What is the band gap of TiSiPt?
Is TiSiPt a metal, semiconductor, or insulator?
Is TiSiPt thermodynamically stable?
What is the crystal structure of TiSiPt?
How many polymorphs of TiSiPt are known?
What elements does TiSiPt contain?
Where does the data for TiSiPt come from?
How It Compares
Within the platinum-group alloy catalysts class.
Within the diverse landscape of platinum-group alloys, TiSiPt stands out for its specific semiconducting nature, which contrasts with the more metallic behavior often observed in siblings like P3Ru or BaPd. While many compounds in this class are explored primarily for their conductive properties, TiSiPt provides a unique electronic environment that may offer advantages in selective catalytic applications where band-gap tuning is beneficial.
Related Compounds
Other Platinum-Group Alloy Catalysts 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)
- 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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