Pd1Pt1Zr2
This is a ternary intermetallic compound composed of palladium, platinum, and zirconium. It is primarily studied for its structural properties and potential utility in advanced materials research.
Overview
Key Properties
Cross-validated computational properties for Pd1Pt1Zr2, aggregated across 2 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.
0.05 eV
Range across DFT structures
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.
3.294 eV/atom
Best (lowest) across sources
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.
Above hull
1 DFT source
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
27
2 databases, 16 space groups
Crystallography
Reported Structures
Lowest-energy structures reported for Pd1Pt1Zr2, 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. |
|---|---|---|---|---|---|
| Immm (No. 71) | orthorhombic | 0.05 | 3.2938 | -27.655 | 0.91 |
| Cmmm (No. 65) | — | — | — | — | — |
| Imm2 (No. 44) | — | — | — | — | — |
| P4mm (No. 99) | — | — | — | — | — |
| P2/m (No. 10) | — | — | — | — | — |
| P4mm (No. 99) | — | — | — | — | — |
| R3m (No. 160) | — | — | — | — | — |
| P4/mmm (No. 123) | — | — | — | — | — |
| P4/mmm (No. 123) | — | — | — | — | — |
| R-3m (No. 166) | — | — | — | — | — |
| P4/mmm (No. 123) | — | — | — | — | — |
| I4/mmm (No. 139) | — | — | — | — | — |
Uses
Applications
Where Pd1Pt1Zr2 is used.
Materials science researchCatalysis studiesAlloy development
Reference
Frequently Asked Questions
Common questions about Pd1Pt1Zr2, answered from cross-validated data.
What is Pd1Pt1Zr2?
This is a ternary intermetallic compound composed of palladium, platinum, and zirconium. It is primarily studied for its structural properties and potential utility in advanced materials research.
What is Pd1Pt1Zr2 used for?
Pd1Pt1Zr2 is used in materials science research, catalysis studies, and alloy development.
What is the band gap of Pd1Pt1Zr2?
Pd1Pt1Zr2 has a DFT-computed band gap of 0.05 eV across 27 reported structures.
Is Pd1Pt1Zr2 a metal, semiconductor, or insulator?
With a near-zero band gap it behaves as a (semi)metal.
Is Pd1Pt1Zr2 thermodynamically stable?
Pd1Pt1Zr2 has a lowest energy above hull of 3.294 eV/atom (above hull).
What is the crystal structure of Pd1Pt1Zr2?
The lowest-energy reported polymorph of Pd1Pt1Zr2 is orthorhombic symmetry, space group Immm (No. 71).
What is the density of Pd1Pt1Zr2?
The computed density of the ground-state structure of Pd1Pt1Zr2 is 0.91 g/cm³.
How many polymorphs of Pd1Pt1Zr2 are known?
27 structures of Pd1Pt1Zr2 are reported across 2 databases, spanning 16 distinct space groups.
What elements does Pd1Pt1Zr2 contain?
Pd1Pt1Zr2 contains Pd, Pt, and Zr (3 elements).
Where does the data for Pd1Pt1Zr2 come from?
Pd1Pt1Zr2 data is cross-referenced from materials_project, aflow.
Explore
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).
- aflow — Data from AFLOW. Cite: Curtarolo et al., Comp. Mater. Sci. 58, 218 (2012).
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