CaPt2
Calcium diplatinide is an intermetallic compound composed of calcium and platinum. It is primarily studied for its structural properties and behavior within the field of solid-state chemistry and materials science.
Overview
Key Properties
Cross-validated computational properties for CaPt2, aggregated across 6 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)
5 DFT sources
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
32
6 databases, 8 space groups
Crystallography
Reported Structures
Lowest-energy structures reported for CaPt2, 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. |
|---|---|---|---|---|---|
| Fd-3m (No. 227) | cubic | 0.00 | 0.0000 | -37.697 | 12.71 |
| P63/mmc (No. 194) | hexagonal | 0.00 | 0.0574 | -37.640 | 12.66 |
| P-3m1 (No. 164) | Trigonal | — | — | — | 12.82 |
| Fd-3m (No. 227) | Cubic | — | — | — | 12.72 |
| P6/mmm (No. 191) | — | — | — | — | — |
| Cm (No. 8) | Monoclinic | — | — | — | 11.29 |
| C2/m (No. 12) | Monoclinic | — | — | — | 10.97 |
| C2/m (No. 12) | Monoclinic | — | — | — | 11.66 |
| C2/m (No. 12) | Monoclinic | — | — | — | 11.71 |
| P63/mmc (No. 194) | — | — | — | — | — |
| P63/mmc (No. 194) | — | — | — | — | — |
| Cm (No. 8) | Monoclinic | — | — | — | 8.86 |
Uses
Applications
Where CaPt2 is used.
Materials science researchFundamental solid-state physics studies
Reference
Frequently Asked Questions
Common questions about CaPt2, answered from cross-validated data.
What is CaPt2?
Calcium diplatinide is an intermetallic compound composed of calcium and platinum. It is primarily studied for its structural properties and behavior within the field of solid-state chemistry and materials science.
More questions
What is CaPt2 used for?
CaPt2 is used in materials science research and fundamental solid-state physics studies.
What is the band gap of CaPt2?
CaPt2 is computed to be metallic (no band gap) in the reported DFT structures.
Is CaPt2 a metal, semiconductor, or insulator?
Computed band structures report no gap, so it is metallic.
Is CaPt2 thermodynamically stable?
Yes — CaPt2 sits on the convex hull (energy above hull 0 eV/atom), i.e. on hull (stable).
What is the crystal structure of CaPt2?
The lowest-energy reported polymorph of CaPt2 is cubic symmetry, space group Fd-3m (No. 227).
What is the density of CaPt2?
The computed density of the ground-state structure of CaPt2 is 12.71 g/cm³.
How many polymorphs of CaPt2 are known?
32 structures of CaPt2 are reported across 6 databases, spanning 8 distinct space groups.
What elements does CaPt2 contain?
CaPt2 contains Ca and Pt (2 elements).
Where does the data for CaPt2 come from?
CaPt2 data is cross-referenced from materials_project, mpaloe, nomad, jarvis, alexandria.
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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.
- nomad — Data from NOMAD. Cite: Draxl & Scheffler, J. Phys. Mater. 2, 036001 (2019).
- jarvis — Data from JARVIS (NIST). Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020).
- alexandria — Data from alexandria.
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