GaPt3
GaPt3 is a thermodynamically stable, metallic intermetallic compound composed of gallium and platinum that is primarily studied for its catalytic potential.
About GaPt3
GaPt3 is a metallic intermetallic compound within the platinum-group alloy catalyst family. As a thermodynamically stable phase located on the convex hull, it represents a robust structural arrangement of gallium and platinum atoms that maintains integrity under various conditions. Its lack of a band gap confirms its characteristic metallic behavior, which is fundamental for its potential interactions in catalytic processes. The material is highly regarded in structural studies, supported by a significant number of reported crystal configurations across major databases. This structural diversity underscores its importance as a model system for understanding alloy formation and surface reactivity in precious metal catalysts.
Key Properties
Cross-validated computational properties for GaPt3, 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.
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.
Cross-Source DFT Agreement
How well independent DFT databases agree on the thermodynamics of GaPt3. Tight agreement means computed properties can be trusted without re-running calculations.
Agreement ScoreA normalized confidence score summarizing how closely independent DFT databases agree. Higher scores mean tighter cross-source agreement.
Hull SpreadDifference between the highest and lowest energy-above-hull values reported by comparable sources. Smaller spread means less thermodynamic disagreement.
Sources ComparedNumber and names of computational sources with comparable entries for this formula.
Space Group ConsensusWhether independent sources predict the same crystal symmetry for the lowest-energy structure.
Reported Structures
Lowest-energy structures reported for GaPt3, 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/mcm (No. 140) | tetragonal | 0.00 | 0.0000 | -5.755 | 18.12 |
| P4/mbm (No. 127) | tetragonal | 0.00 | 0.0048 | -5.750 | 17.74 |
| P4/mbm (No. 127) | tetragonal | 0.00 | 0.0141 | -5.740 | 17.70 |
| Pm-3m (No. 221) | cubic | 0.00 | 0.0144 | -5.740 | 18.20 |
| P4/mbm (No. 127) | tetragonal | 0.00 | 0.1283 | -5.626 | 17.19 |
| P4/mbm (No. 127) | Tetragonal | — | — | — | 18.87 |
| P4/mbm (No. 127) | Tetragonal | — | — | — | 17.70 |
| I4/mcm (No. 140) | — | — | — | — | — |
| Pm-3m (No. 221) | — | — | — | — | — |
| I4/mcm (No. 140) | Tetragonal | — | — | — | 17.67 |
| I4/mcm (No. 140) | Tetragonal | — | — | — | 19.13 |
| I4/mcm (No. 140) | Tetragonal | — | — | — | 18.11 |
Applications
Where GaPt3 is used.
Frequently Asked Questions
Common questions about GaPt3, answered from cross-validated data.
What is GaPt3?
GaPt3 is a thermodynamically stable, metallic intermetallic compound composed of gallium and platinum that is primarily studied for its catalytic potential.
What is GaPt3 used for?
What is the band gap of GaPt3?
Is GaPt3 a metal, semiconductor, or insulator?
Is GaPt3 thermodynamically stable?
What is the crystal structure of GaPt3?
What is the density of GaPt3?
How many polymorphs of GaPt3 are known?
What elements does GaPt3 contain?
Where does the data for GaPt3 come from?
How It Compares
Within the platinum-group alloy catalysts class.
Within the class of platinum-group alloys, GaPt3 stands out for its thermodynamic stability compared to more complex or less ordered counterparts like As2Ir or BaPd. While many members of this group are investigated for their specific electronic properties, GaPt3 serves as a reliable benchmark for metallic behavior in gallium-platinum systems, contrasting with the varied structural motifs found in siblings such as Ga2Ru or GeRu.
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.
- jarvis — Data from JARVIS (NIST). Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020).
- cod — Data from the Crystallography Open Database. Cite: Grazulis et al., Nucleic Acids Res. 40, D420 (2012).
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