Mo1Pd1Zr2
Mo1Pd1Zr2 is a semiconducting ternary alloy containing molybdenum, palladium, and zirconium that is studied for its potential roles in catalytic applications.
About Mo1Pd1Zr2
Mo1Pd1Zr2 is a complex ternary alloy categorized within the platinum-group metal catalyst family. Its semiconducting electronic nature distinguishes it from the typical metallic behavior found in many related intermetallic compounds, marking it as a unique candidate for specialized catalytic research. Due to its position above the thermodynamic hull, this material is considered metastable, suggesting that its synthesis requires precise control over processing conditions. Despite this, the existence of multiple reported structural configurations highlights significant interest in its potential for tuning catalytic performance in chemical synthesis.
Key Properties
Cross-validated computational properties for Mo1Pd1Zr2, 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 Mo1Pd1Zr2, 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 | 0.15 | 3.5655 | -20.482 | 0.74 |
| P4/mmm (No. 123) | — | — | — | — | — |
| P4/mmm (No. 123) | — | — | — | — | — |
| P2/m (No. 10) | — | — | — | — | — |
| Cmmm (No. 65) | — | — | — | — | — |
| I-4m2 (No. 119) | — | — | — | — | — |
| P2/m (No. 10) | — | — | — | — | — |
| Imm2 (No. 44) | — | — | — | — | — |
| P4mm (No. 99) | — | — | — | — | — |
| P4/mmm (No. 123) | — | — | — | — | — |
| C2/m (No. 12) | — | — | — | — | — |
| P2/m (No. 10) | — | — | — | — | — |
Applications
Where Mo1Pd1Zr2 is used.
Frequently Asked Questions
Common questions about Mo1Pd1Zr2, answered from cross-validated data.
What is Mo1Pd1Zr2?
Mo1Pd1Zr2 is a semiconducting ternary alloy containing molybdenum, palladium, and zirconium that is studied for its potential roles in catalytic applications.
What is Mo1Pd1Zr2 used for?
What is the band gap of Mo1Pd1Zr2?
Is Mo1Pd1Zr2 a metal, semiconductor, or insulator?
Is Mo1Pd1Zr2 thermodynamically stable?
What is the crystal structure of Mo1Pd1Zr2?
What is the density of Mo1Pd1Zr2?
How many polymorphs of Mo1Pd1Zr2 are known?
What elements does Mo1Pd1Zr2 contain?
Where does the data for Mo1Pd1Zr2 come from?
How It Compares
Within the platinum-group alloy catalysts class.
Within the diverse class of platinum-group alloys, Mo1Pd1Zr2 stands out for its semiconducting character, which contrasts with the metallic conductivity typically observed in siblings like BaPd or LaRh. While many members of this group are optimized for high-temperature stability, this compound represents a more exotic structural arrangement that challenges traditional design paradigms for transition metal catalysts.
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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