Pd2Zn1Zr1
Pd2Zn1Zr1 is a thermodynamically stable, semiconducting ternary alloy composed of palladium, zinc, and zirconium used in catalytic research.
About Pd2Zn1Zr1
Pd2Zn1Zr1 is a semiconducting intermetallic compound belonging to the class of platinum-group alloy catalysts. As a thermodynamically stable phase residing on the convex hull, it exhibits robust structural integrity that is essential for demanding chemical processing environments.
This material is recognized for its complex structural landscape, supported by a significant number of reported configurations. Its unique electronic character makes it a candidate for specialized catalytic applications where precise control over surface reactivity and charge transport is required.
Key Properties
Cross-validated computational properties for Pd2Zn1Zr1, 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.
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.
Reported Structures
Lowest-energy structures reported for Pd2Zn1Zr1, 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. |
|---|---|---|---|---|---|
| Fm-3m (No. 225) | cubic | 0.00 | 0.0000 | -5.686 | 9.39 |
| Immm (No. 71) | orthorhombic | 0.32 | 2.3416 | -3.344 | 0.70 |
| P2/m (No. 10) | — | — | — | — | — |
| Pmmm (No. 47) | — | — | — | — | — |
| Immm (No. 71) | — | — | — | — | — |
| P4mm (No. 99) | — | — | — | — | — |
| P4mm (No. 99) | — | — | — | — | — |
| I4/mmm (No. 139) | — | — | — | — | — |
| Cmmm (No. 65) | — | — | — | — | — |
| C2/m (No. 12) | — | — | — | — | — |
| Imm2 (No. 44) | — | — | — | — | — |
| Fm-3m (No. 225) | — | — | — | — | — |
Applications
Where Pd2Zn1Zr1 is used.
Frequently Asked Questions
Common questions about Pd2Zn1Zr1, answered from cross-validated data.
What is Pd2Zn1Zr1?
Pd2Zn1Zr1 is a thermodynamically stable, semiconducting ternary alloy composed of palladium, zinc, and zirconium used in catalytic research.
What is Pd2Zn1Zr1 used for?
What is the band gap of Pd2Zn1Zr1?
Is Pd2Zn1Zr1 a metal, semiconductor, or insulator?
Is Pd2Zn1Zr1 thermodynamically stable?
What is the crystal structure of Pd2Zn1Zr1?
What is the density of Pd2Zn1Zr1?
How many polymorphs of Pd2Zn1Zr1 are known?
What elements does Pd2Zn1Zr1 contain?
Where does the data for Pd2Zn1Zr1 come from?
How It Compares
Within the platinum-group alloy catalysts class.
Within the diverse family of platinum-group alloy catalysts, Pd2Zn1Zr1 distinguishes itself through its specific ternary composition compared to binary counterparts like LaRh or GeRu. While many members of this class are metallic, the semiconducting nature of Pd2Zn1Zr1 provides a distinct electronic profile that differentiates it from the typical behavior seen in compounds such as As2Pt 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).
- aflow — Data from AFLOW. Cite: Curtarolo et al., Comp. Mater. Sci. 58, 218 (2012).
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