PPt3
This compound is a binary phosphide of platinum. It is primarily studied in materials science research for its structural properties and potential roles in catalytic processes.
Overview
Key Properties
Cross-validated computational properties for PPt3, aggregated across 4 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.
0.480 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
3 DFT sources
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
34
4 databases, 11 space groups
Crystallography
Reported Structures
Lowest-energy structures reported for PPt3, 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. |
|---|---|---|---|---|---|
| I4/mmm (No. 139) | tetragonal | 0.00 | 0.4798 | -40.776 | 16.48 |
| P1 (No. 1) | Triclinic | — | — | — | 15.06 |
| R-3c (No. 167) | Trigonal | — | — | — | 14.67 |
| P1 (No. 1) | Triclinic | — | — | — | 14.92 |
| P1 (No. 1) | Triclinic | — | — | — | 14.90 |
| Amm2 (No. 38) | Orthorhombic | — | — | — | 12.82 |
| Amm2 (No. 38) | Orthorhombic | — | — | — | 15.33 |
| — | — | — | — | — | 15.66 |
| — | — | — | — | — | 16.60 |
| — | — | — | — | — | 16.81 |
| — | — | — | — | — | 15.66 |
| — | — | — | — | — | 15.66 |
Uses
Applications
Where PPt3 is used.
Materials science researchCatalysis studies
Reference
Frequently Asked Questions
Common questions about PPt3, answered from cross-validated data.
What is PPt3?
This compound is a binary phosphide of platinum. It is primarily studied in materials science research for its structural properties and potential roles in catalytic processes.
More questions
What is PPt3 used for?
PPt3 is used in materials science research and catalysis studies.
What is the band gap of PPt3?
PPt3 is computed to be metallic (no band gap) in the reported DFT structures.
Is PPt3 a metal, semiconductor, or insulator?
Computed band structures report no gap, so it is metallic.
Is PPt3 thermodynamically stable?
PPt3 has a lowest energy above hull of 0.480 eV/atom (above hull).
What is the crystal structure of PPt3?
The lowest-energy reported polymorph of PPt3 is tetragonal symmetry, space group I4/mmm (No. 139).
What is the density of PPt3?
The computed density of the ground-state structure of PPt3 is 16.48 g/cm³.
How many polymorphs of PPt3 are known?
34 structures of PPt3 are reported across 4 databases, spanning 11 distinct space groups.
What elements does PPt3 contain?
PPt3 contains P and Pt (2 elements).
Where does the data for PPt3 come from?
PPt3 data is cross-referenced from materials_project, mpaloe, omat24, jarvis.
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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).
- mpaloe — Data from mpaloe.
- omat24 — Data from OMat24 (Meta FAIR). Cite: Barroso-Luque et al., arXiv 2410.12771 (2024).
- jarvis — Data from JARVIS (NIST). Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020).
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