Pd1Zn2Zr1
Pd1Zn2Zr1 is a semiconducting ternary alloy belonging to the platinum-group catalyst class that exhibits metastable thermodynamic properties.
About Pd1Zn2Zr1
Pd1Zn2Zr1 is a complex ternary alloy categorized within the platinum-group metal catalyst family. Its semiconducting electronic nature distinguishes it from typical metallic alloys, suggesting unique charge transport properties that influence its chemical reactivity and potential for specialized catalytic pathways.
Despite its structural complexity, this compound is considered thermodynamically metastable, residing above the stability hull. While it has been identified across multiple structural configurations in computational databases, its practical utility remains a subject of investigation due to the challenges inherent in synthesizing and stabilizing such specific intermetallic phases.
Key Properties
Cross-validated computational properties for Pd1Zn2Zr1, 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 Pd1Zn2Zr1, 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 | 0.22 | 2.5196 | -2.009 | 0.55 |
| P4/mmm (No. 123) | — | — | — | — | — |
| I-4m2 (No. 119) | — | — | — | — | — |
| Pmmm (No. 47) | — | — | — | — | — |
| P4mm (No. 99) | — | — | — | — | — |
| P4/mmm (No. 123) | — | — | — | — | — |
| P4mm (No. 99) | — | — | — | — | — |
| P2/m (No. 10) | — | — | — | — | — |
| Cmmm (No. 65) | — | — | — | — | — |
| Pmm2 (No. 25) | — | — | — | — | — |
| C2/m (No. 12) | — | — | — | — | — |
| R-3m (No. 166) | — | — | — | — | — |
Applications
Where Pd1Zn2Zr1 is used.
Frequently Asked Questions
Common questions about Pd1Zn2Zr1, answered from cross-validated data.
What is Pd1Zn2Zr1?
Pd1Zn2Zr1 is a semiconducting ternary alloy belonging to the platinum-group catalyst class that exhibits metastable thermodynamic properties.
What is Pd1Zn2Zr1 used for?
What is the band gap of Pd1Zn2Zr1?
Is Pd1Zn2Zr1 a metal, semiconductor, or insulator?
Is Pd1Zn2Zr1 thermodynamically stable?
What is the crystal structure of Pd1Zn2Zr1?
What is the density of Pd1Zn2Zr1?
How many polymorphs of Pd1Zn2Zr1 are known?
What elements does Pd1Zn2Zr1 contain?
Where does the data for Pd1Zn2Zr1 come from?
How It Compares
Within the platinum-group alloy catalysts class.
Within the diverse family of platinum-group alloys, Pd1Zn2Zr1 occupies a niche position compared to more conventional binary systems like P3Ru or Ga2Ru. While many of its class members are characterized by robust metallic bonding and high thermodynamic stability, this compound's semiconducting nature and metastable status highlight a distinct departure from the typical behavior seen in more stable siblings like GeRu or IrSe2.
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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