CaPb
CaPb is a thermodynamically stable intermetallic compound composed of calcium and lead that exhibits metallic electronic properties.
About CaPb
CaPb is a robust intermetallic compound formed from calcium and lead. It is characterized by its metallic electronic nature, reflecting the typical conductive behavior expected of such binary systems. Its position on the convex hull confirms its thermodynamic stability, making it a reliable subject for structural studies.
With extensive documentation across multiple databases, this compound serves as a significant reference point for researchers investigating binary metal alloys. Its structural diversity highlights the complex bonding interactions that occur between alkaline earth metals and heavy post-transition elements.
Key Properties
Cross-validated computational properties for CaPb, 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 CaPb. 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 CaPb, 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/mmm (No. 123) | tetragonal | 0.00 | 0.0000 | -3.380 | 6.98 |
| — | — | 0.00 | 0.0000 | -0.531 | — |
| P4/mmm (No. 123) | tetragonal | 0.00 | 0.0000 | -0.598 | — |
| — | — | 0.00 | 0.0076 | -0.523 | — |
| — | — | 0.00 | 0.0898 | -0.441 | — |
| — | — | 0.00 | 0.1167 | -0.414 | — |
| — | — | 0.00 | 0.1646 | -0.366 | — |
| — | — | 0.00 | 0.3941 | -0.136 | — |
| — | — | 0.00 | 0.9370 | 0.406 | — |
| P1 (No. 1) | triclinic | — | — | — | 6.11 |
| P-1 (No. 2) | triclinic | — | — | — | 2.99 |
| P1 (No. 1) | triclinic | — | — | — | 4.96 |
Applications
Where CaPb is used.
Frequently Asked Questions
Common questions about CaPb, answered from cross-validated data.
What is CaPb?
CaPb is a thermodynamically stable intermetallic compound composed of calcium and lead that exhibits metallic electronic properties.
What is CaPb used for?
What is the band gap of CaPb?
Is CaPb a metal, semiconductor, or insulator?
Is CaPb thermodynamically stable?
What is the crystal structure of CaPb?
What is the density of CaPb?
How many polymorphs of CaPb are known?
What elements does CaPb contain?
Where does the data for CaPb come from?
How It Compares
As a stable binary intermetallic, CaPb serves as a foundational example of how calcium and lead interact to form ordered, thermodynamically favored phases. It represents a key data point for understanding the structural landscape of similar heavy-metal alloy systems.
Data sources & attribution
- materials_project — Data from the Materials Project (materialsproject.org). Cite: Jain et al., APL Materials 1, 011002 (2013). (CC-BY-4.0)
- 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)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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