Ba2Pb
Ba2Pb is a stable, semimetallic intermetallic compound formed from barium and lead.
About Ba2Pb
Ba2Pb is a stable intermetallic compound composed of barium and lead. Its electronic character is defined as near-zero-gap, placing it in the category of semimetallic materials that exhibit unique conductive behaviors.
Due to its position on the thermodynamic convex hull, this compound is highly stable and serves as a significant subject for structural analysis. It has been documented across multiple databases, highlighting its importance in fundamental solid-state chemistry.
Key Properties
Cross-validated computational properties for Ba2Pb, 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 Ba2Pb. 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 Ba2Pb, 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. |
|---|---|---|---|---|---|
| — | — | 0.23 | 0.0000 | -0.540 | — |
| Pnma (No. 62) | orthorhombic | 0.09 | 0.0000 | -0.609 | — |
| Pnma (No. 62) | orthorhombic | 0.03 | 0.0000 | -3.058 | 5.82 |
| — | — | 0.00 | 0.6856 | 0.145 | — |
| P1 (No. 1) | triclinic | — | — | — | 4.18 |
| C2/m (No. 12) | monoclinic | — | — | — | 5.62 |
| P-1 (No. 2) | triclinic | — | — | — | 2.59 |
| P-1 (No. 2) | triclinic | — | — | — | 6.14 |
| P-1 (No. 2) | triclinic | — | — | — | 2.92 |
| P-1 (No. 2) | triclinic | — | — | — | 3.03 |
| P1 (No. 1) | triclinic | — | — | — | 3.51 |
| P-1 (No. 2) | triclinic | — | — | — | 5.78 |
Frequently Asked Questions
Common questions about Ba2Pb, answered from cross-validated data.
What is Ba2Pb?
Ba2Pb is a stable, semimetallic intermetallic compound formed from barium and lead.
What is the band gap of Ba2Pb?
Is Ba2Pb a metal, semiconductor, or insulator?
Is Ba2Pb thermodynamically stable?
What is the crystal structure of Ba2Pb?
How many polymorphs of Ba2Pb are known?
What elements does Ba2Pb contain?
Where does the data for Ba2Pb come from?
How It Compares
As a distinct intermetallic phase, Ba2Pb represents a specialized structural arrangement within the barium-lead binary system, serving as a key reference point for understanding the electronic and thermodynamic landscape of these specific heavy-metal alloys.
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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