Pt2Zr2
This intermetallic compound is composed of platinum and zirconium. It is primarily studied for its structural properties and potential utility in high-performance material science research.
Overview
Key Properties
Cross-validated computational properties for Pt2Zr2, aggregated across 5 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.
Metallic / not reported
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.
0.000 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.
On hull (stable)
3 DFT sources
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
39
5 databases, 14 space groups
Crystallography
Reported Structures
Lowest-energy structures reported for Pt2Zr2, 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. |
|---|---|---|---|---|---|
| Cmcm (No. 63) | orthorhombic | 0.00 | 0.0000 | -38.350 | 12.43 |
| Pm-3m (No. 221) | cubic | 0.00 | 0.1742 | -38.176 | 12.53 |
| P4/nmm (No. 129) | — | — | — | — | — |
| R-3m (No. 166) | — | — | — | — | — |
| Fd-3m (No. 227) | — | — | — | — | — |
| Cmcm (No. 63) | — | — | — | — | — |
| P4/nmm (No. 129) | — | — | — | — | — |
| R-3m (No. 166) | — | — | — | — | — |
| P21/m (No. 11) | — | — | — | — | — |
| Cmcm (No. 63) | — | — | — | — | — |
| Cmcm (No. 63) | — | — | — | — | — |
| Pmmn (No. 59) | — | — | — | — | — |
Uses
Applications
Where Pt2Zr2 is used.
Materials science researchCatalysis studiesAlloy development
Reference
Frequently Asked Questions
Common questions about Pt2Zr2, answered from cross-validated data.
What is Pt2Zr2?
This intermetallic compound is composed of platinum and zirconium. It is primarily studied for its structural properties and potential utility in high-performance material science research.
More questions
What is Pt2Zr2 used for?
Pt2Zr2 is used in materials science research, catalysis studies, and alloy development.
What is the band gap of Pt2Zr2?
Pt2Zr2 is computed to be metallic (no band gap) in the reported DFT structures.
Is Pt2Zr2 a metal, semiconductor, or insulator?
Computed band structures report no gap, so it is metallic.
Is Pt2Zr2 thermodynamically stable?
Yes — Pt2Zr2 sits on the convex hull (energy above hull 0 eV/atom), i.e. on hull (stable).
What is the crystal structure of Pt2Zr2?
The lowest-energy reported polymorph of Pt2Zr2 is orthorhombic symmetry, space group Cmcm (No. 63).
What is the density of Pt2Zr2?
The computed density of the ground-state structure of Pt2Zr2 is 12.43 g/cm³.
How many polymorphs of Pt2Zr2 are known?
39 structures of Pt2Zr2 are reported across 5 databases, spanning 14 distinct space groups.
What elements does Pt2Zr2 contain?
Pt2Zr2 contains Pt and Zr (2 elements).
Where does the data for Pt2Zr2 come from?
Pt2Zr2 data is cross-referenced from materials_project, aflow, nomad, omat24.
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).
- nomad — Data from NOMAD. Cite: Draxl & Scheffler, J. Phys. Mater. 2, 036001 (2019).
- omat24 — Data from OMat24 (Meta FAIR). Cite: Barroso-Luque et al., arXiv 2410.12771 (2024).
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