NiPt3
NiPt3 is a stable metallic alloy composed of nickel and platinum used primarily in catalytic research and development.
About NiPt3
NiPt3 is a metallic intermetallic compound belonging to the platinum-group alloy catalyst family. As a thermodynamically stable phase residing on the convex hull, it demonstrates structural robustness that makes it a significant subject for materials research and catalytic development.
Its metallic nature and specific atomic arrangement allow it to function effectively in environments where noble metal alloys are required to facilitate complex chemical transformations. The compound is highly regarded for its stability, which is essential for maintaining performance in demanding industrial catalytic applications.
Key Properties
Cross-validated computational properties for NiPt3, 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 NiPt3. 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 NiPt3, 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 | -0.071 | — |
| Pm-3m (No. 221) | cubic | 0.00 | 0.0000 | -6.062 | 18.66 |
| Pm-3m (No. 221) | cubic | 0.00 | 0.0000 | -0.068 | — |
| Pm-3m (No. 221) | cubic | 0.00 | 0.0107 | -0.058 | — |
| — | — | 0.00 | 0.0215 | -0.049 | — |
| — | — | 0.00 | 0.0677 | -0.003 | — |
| — | — | 0.00 | 0.1516 | 0.081 | — |
| Pm-3m (No. 221) | cubic | — | — | — | 18.66 |
| Pm-3m (No. 221) | cubic | — | — | — | 19.36 |
| Fm-3m (No. 225) | cubic | — | — | 1.575 | — |
| Pm-3m (No. 221) | cubic | — | — | — | 18.32 |
Applications
Where NiPt3 is used.
Frequently Asked Questions
Common questions about NiPt3, answered from cross-validated data.
What is NiPt3?
NiPt3 is a stable metallic alloy composed of nickel and platinum used primarily in catalytic research and development.
What is NiPt3 used for?
What is the band gap of NiPt3?
Is NiPt3 a metal, semiconductor, or insulator?
Is NiPt3 thermodynamically stable?
What is the crystal structure of NiPt3?
What is the density of NiPt3?
How many polymorphs of NiPt3 are known?
What elements does NiPt3 contain?
Where does the data for NiPt3 come from?
How It Compares
Within the platinum-group alloy catalysts class.
Compared to other platinum-group alloys like LaRh or GeRu, NiPt3 is distinguished by its specific stoichiometry and high degree of structural characterization across multiple databases. While many members of this class are explored for their unique electronic configurations, NiPt3 stands out as a particularly well-documented stable phase within the binary nickel-platinum system.
Related Compounds
Other Platinum-Group Alloy Catalysts in the database.
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)
- materials_project — Data from the Materials Project (materialsproject.org). Cite: Jain et al., APL Materials 1, 011002 (2013). (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)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
- nomad — Data from NOMAD (nomad-lab.eu). Cite: Draxl & Scheffler, J. Phys. Mater. 2, 036001 (2019). (CC-BY-4.0)
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