Ca2Pb
Ca2Pb is a stable semiconducting intermetallic compound composed of calcium and lead.
About Ca2Pb
Ca2Pb is a thermodynamically stable intermetallic compound that sits firmly on the convex hull, indicating significant structural robustness. As a semiconducting material, it offers a unique electronic profile that distinguishes it from purely metallic alloys within the calcium-lead system.
Its structural complexity is evidenced by the extensive number of reported crystal configurations across multiple databases. This diversity in structural arrangements makes it a subject of interest for researchers investigating the fundamental relationships between atomic packing and electronic behavior in binary intermetallics.
Key Properties
Cross-validated computational properties for Ca2Pb, 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 Ca2Pb. 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 Ca2Pb, 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. |
|---|---|---|---|---|---|
| — | — | 0.20 | 0.0000 | -0.567 | — |
| Pnma (No. 62) | orthorhombic | 0.07 | 0.0000 | -0.637 | — |
| Pnma (No. 62) | orthorhombic | 0.00 | 0.0000 | -3.126 | 4.87 |
| Fm-3m (No. 225) | cubic | 0.65 | 0.0141 | -3.111 | 4.34 |
| Fm-3m (No. 225) | cubic | 0.70 | 0.0372 | -0.599 | — |
| — | — | 0.00 | 0.6559 | 0.089 | — |
| Fm-3m (No. 225) | cubic | — | — | — | 4.35 |
| C2/m (No. 12) | monoclinic | — | — | — | 3.02 |
| Pnma (No. 62) | orthorhombic | — | — | — | 4.78 |
| Pnma (No. 62) | orthorhombic | — | — | — | 4.87 |
| Fmmm (No. 69) | orthorhombic | — | — | — | 4.59 |
| Fmmm (No. 69) | orthorhombic | — | — | — | 5.94 |
Applications
Where Ca2Pb is used.
Frequently Asked Questions
Common questions about Ca2Pb, answered from cross-validated data.
What is Ca2Pb?
Ca2Pb is a stable semiconducting intermetallic compound composed of calcium and lead.
What is Ca2Pb used for?
What is the band gap of Ca2Pb?
Is Ca2Pb a metal, semiconductor, or insulator?
Is Ca2Pb thermodynamically stable?
What is the crystal structure of Ca2Pb?
How many polymorphs of Ca2Pb are known?
What elements does Ca2Pb contain?
Where does the data for Ca2Pb come from?
How It Compares
As a distinct binary phase, Ca2Pb serves as a primary reference point for understanding the interplay between alkaline earth metals and heavy p-block elements. Without direct structural siblings in this specific class, it stands as a standalone example of how stoichiometry dictates stability and semiconducting character in calcium-lead systems.
Data sources & attribution
- oqmd — Data from the OQMD (oqmd.org). Cite: Saal et al., JOM 65, 1501 (2013); Kirklin et al., npj Comp. Mater. 1, 15010 (2015). (CC-BY-4.0)
- jarvis — Data from JARVIS (jarvis.nist.gov), NIST. Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020). (LicenseRef-US-Gov-PD)
- materials_project — Data from the Materials Project (materialsproject.org). Cite: Jain et al., APL Materials 1, 011002 (2013). (CC-BY-4.0)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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