ZrSiPt
ZrSiPt is a thermodynamically stable, semiconducting platinum-group alloy used in advanced materials research.
About ZrSiPt
ZrSiPt is a thermodynamically stable intermetallic compound belonging to the class of platinum-group alloy catalysts. Characterized by its semiconducting electronic nature, this material represents a unique intersection of transition metal chemistry and structural complexity, maintained by its position on the convex hull.
With a significant number of reported structures across major databases, it serves as a valuable subject for fundamental studies in solid-state chemistry. Its specific electronic configuration makes it a candidate for specialized catalytic applications where precise control over charge transport and surface reactivity is required.
Key Properties
Cross-validated computational properties for ZrSiPt, 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 ZrSiPt. 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 ZrSiPt, 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 | -28.919 | 10.64 |
| Pnma (No. 62) | orthorhombic | 0.00 | 0.0000 | -1.124 | — |
| Pnma (No. 62) | orthorhombic | 0.00 | 0.0000 | -1.124 | — |
| — | — | 0.00 | 0.0001 | -1.164 | — |
| — | — | 0.00 | 0.0612 | -1.103 | — |
| F-43m (No. 216) | cubic | 1.37 | 0.1179 | -1.006 | — |
| — | — | 0.00 | 0.1192 | -1.045 | — |
| F-43m (No. 216) | cubic | 1.33 | 0.1472 | -28.771 | 9.01 |
| — | — | 1.74 | 0.1490 | -1.015 | — |
| — | — | 0.00 | 0.1790 | -0.985 | — |
| — | — | 0.00 | 0.1790 | -0.985 | — |
| — | — | 0.00 | 0.2168 | -0.947 | — |
Applications
Where ZrSiPt is used.
Frequently Asked Questions
Common questions about ZrSiPt, answered from cross-validated data.
What is ZrSiPt?
ZrSiPt is a thermodynamically stable, semiconducting platinum-group alloy used in advanced materials research.
What is ZrSiPt used for?
What is the band gap of ZrSiPt?
Is ZrSiPt a metal, semiconductor, or insulator?
Is ZrSiPt thermodynamically stable?
What is the crystal structure of ZrSiPt?
What is the density of ZrSiPt?
How many polymorphs of ZrSiPt are known?
What elements does ZrSiPt contain?
Where does the data for ZrSiPt come from?
How It Compares
Within the platinum-group alloy catalysts class.
Within the diverse family of platinum-group alloy catalysts, ZrSiPt distinguishes itself through its semiconducting behavior, contrasting with the more metallic or superconducting tendencies often found in siblings like P3Ru or BaPd. While compounds such as GeRu or As2Pt are frequently investigated for their specific magnetic or structural phases, ZrSiPt provides a stable, well-defined platform for exploring the integration of silicon into platinum-based catalytic frameworks.
Related Compounds
Other Platinum-Group Alloy Catalysts in the database.
Data sources & attribution
- 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)
- 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)
- cod — Data from the Crystallography Open Database (crystallography.net/cod/). Cite: Grazulis et al., J. Appl. Cryst. 42, 726 (2009). (CC0-1.0)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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