CaGePt
CaGePt is a thermodynamically stable ternary intermetallic compound belonging to the platinum-group alloy catalyst class.
About CaGePt
CaGePt is a distinct member of the platinum-group alloy catalyst family, characterized by its metallic electronic behavior and robust thermodynamic stability. As a compound residing on the convex hull, it represents a highly stable structural configuration that is frequently investigated for its potential in catalytic surface reactions. The inclusion of calcium, germanium, and platinum creates a unique lattice environment that differentiates it from simpler binary alloy systems. Its structural reliability makes it a subject of significant interest for researchers mapping the phase space of complex intermetallic catalysts. By leveraging the specific coordination chemistry provided by the platinum and germanium framework, this compound serves as a model for understanding how alkaline-earth metals influence the catalytic activity of precious metal alloys.
Key Properties
Cross-validated computational properties for CaGePt, 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.
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 CaGePt. 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 CaGePt, 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. |
|---|---|---|---|---|---|
| P4/nmm (No. 129) | tetragonal | 0.00 | 0.0000 | -28.399 | 9.03 |
| P21/m (No. 11) | monoclinic | 0.00 | 0.0000 | -5.452 | 8.85 |
| Pnma (No. 62) | orthorhombic | 0.00 | 0.0000 | -5.140 | 8.68 |
| P21 (No. 4) | monoclinic | 0.00 | 0.0019 | -5.450 | 8.96 |
| — | — | — | — | — | — |
| Pnma (No. 62) | — | — | — | — | — |
| Pnma (No. 62) | — | — | — | — | — |
| Pnma (No. 62) | Orthorhombic | — | — | — | 8.47 |
| Pnma (No. 62) | Orthorhombic | — | — | — | 8.83 |
| Pnma (No. 62) | Orthorhombic | — | — | — | 8.67 |
| No. 0 | unknown | — | — | — | 1.21 |
| No. 0 | unknown | — | — | — | 2.17 |
Applications
Where CaGePt is used.
Frequently Asked Questions
Common questions about CaGePt, answered from cross-validated data.
What is CaGePt?
CaGePt is a thermodynamically stable ternary intermetallic compound belonging to the platinum-group alloy catalyst class.
What is CaGePt used for?
What is the band gap of CaGePt?
Is CaGePt a metal, semiconductor, or insulator?
Is CaGePt thermodynamically stable?
What is the crystal structure of CaGePt?
What is the density of CaGePt?
How many polymorphs of CaGePt are known?
What elements does CaGePt contain?
Where does the data for CaGePt come from?
How It Compares
Within the platinum-group alloy catalysts class.
Within the broader class of platinum-group alloys, CaGePt stands out due to its specific ternary composition compared to binary counterparts like GeRu or BaPd. While many members of this class, such as As2Pt or IrSe2, are often studied for their specific chalcogenide or pnictide-based electronic properties, CaGePt provides a unique metallic platform that balances the structural stability of heavy platinum-group elements with the lighter, reactive nature of calcium and germanium.
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).
- alexandria — Data from alexandria.
- jarvis — Data from JARVIS (NIST). Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020).
- mpaloe — Data from mpaloe.
- cod — Data from the Crystallography Open Database. Cite: Grazulis et al., Nucleic Acids Res. 40, D420 (2012).
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