Ca2Hg1Pt1
Ca2Hg1Pt1 is a semiconducting ternary intermetallic compound belonging to the platinum-group alloy class.
About Ca2Hg1Pt1
Ca2Hg1Pt1 is a complex ternary intermetallic compound categorized within the platinum-group alloy catalysts. Its electronic structure exhibits semiconducting behavior, distinguishing it from the typical metallic nature often associated with heavy metal alloys.
While it is a member of a diverse family of catalysts, this specific stoichiometry is noted for its metastability, as it sits above the thermodynamic hull. Despite this, it remains a subject of interest for researchers mapping the structural landscape of calcium-mercury-platinum systems.
Key Properties
Cross-validated computational properties for Ca2Hg1Pt1, aggregated across 2 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.
Reported Structures
Lowest-energy structures reported for Ca2Hg1Pt1, 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. |
|---|---|---|---|---|---|
| Immm (No. 71) | orthorhombic | 0.31 | 1.4849 | -28.029 | 0.61 |
| P4/mmm (No. 123) | — | — | — | — | — |
| C2/m (No. 12) | — | — | — | — | — |
| Fm-3m (No. 225) | — | — | — | — | — |
| R-3m (No. 166) | — | — | — | — | — |
| P4/mmm (No. 123) | — | — | — | — | — |
| P4mm (No. 99) | — | — | — | — | — |
| F-43m (No. 216) | — | — | — | — | — |
| Fm-3m (No. 225) | — | — | — | — | — |
| P2/m (No. 10) | — | — | — | — | — |
| Pmm2 (No. 25) | — | — | — | — | — |
| P2/m (No. 10) | — | — | — | — | — |
Applications
Where Ca2Hg1Pt1 is used.
Frequently Asked Questions
Common questions about Ca2Hg1Pt1, answered from cross-validated data.
What is Ca2Hg1Pt1?
Ca2Hg1Pt1 is a semiconducting ternary intermetallic compound belonging to the platinum-group alloy class.
What is Ca2Hg1Pt1 used for?
What is the band gap of Ca2Hg1Pt1?
Is Ca2Hg1Pt1 a metal, semiconductor, or insulator?
Is Ca2Hg1Pt1 thermodynamically stable?
What is the crystal structure of Ca2Hg1Pt1?
What is the density of Ca2Hg1Pt1?
How many polymorphs of Ca2Hg1Pt1 are known?
What elements does Ca2Hg1Pt1 contain?
Where does the data for Ca2Hg1Pt1 come from?
How It Compares
Within the platinum-group alloy catalysts class.
Compared to more stable members of the platinum-group alloy class like As2Pt or LaRh, Ca2Hg1Pt1 occupies a more precarious thermodynamic position. While many of its siblings are characterized by robust, ground-state configurations, this compound represents a metastable phase that highlights the structural complexity and synthetic challenges inherent in mercury-containing intermetallics.
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).
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