Ca1Li1Pb2
Ca1Li1Pb2 is a metastable semiconducting ternary compound consisting of calcium, lithium, and lead.
About Ca1Li1Pb2
Ca1Li1Pb2 is a ternary compound composed of calcium, lithium, and lead. As a semiconducting material, it represents a complex arrangement of metallic and post-transition elements that has been documented across numerous structural configurations in computational databases. Its electronic properties suggest a nuanced interaction between the constituent atoms that warrants further investigation in the context of solid-state chemistry. The compound is characterized by its position above the thermodynamic hull, suggesting it is a metastable phase. This status often indicates that while the material may not be the ground-state configuration under standard conditions, it remains a significant subject of study for researchers exploring the boundaries of phase stability and structural diversity in multi-element systems.
Key Properties
Cross-validated computational properties for Ca1Li1Pb2, 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 Ca1Li1Pb2, 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 | 0.12 | 1.5358 | -1.696 | 0.53 |
| Cmmm (No. 65) | — | — | — | — | — |
| Immm (No. 71) | — | — | — | — | — |
| P4/mmm (No. 123) | — | — | — | — | — |
| Pmmm (No. 47) | — | — | — | — | — |
| I4/mmm (No. 139) | — | — | — | — | — |
| Cm (No. 8) | — | — | — | — | — |
| P4/mmm (No. 123) | — | — | — | — | — |
| P4mm (No. 99) | — | — | — | — | — |
| I-4m2 (No. 119) | — | — | — | — | — |
| Pm (No. 6) | — | — | — | — | — |
| Pmm2 (No. 25) | — | — | — | — | — |
Frequently Asked Questions
Common questions about Ca1Li1Pb2, answered from cross-validated data.
What is Ca1Li1Pb2?
Ca1Li1Pb2 is a metastable semiconducting ternary compound consisting of calcium, lithium, and lead.
What is the band gap of Ca1Li1Pb2?
Is Ca1Li1Pb2 a metal, semiconductor, or insulator?
Is Ca1Li1Pb2 thermodynamically stable?
What is the crystal structure of Ca1Li1Pb2?
What is the density of Ca1Li1Pb2?
How many polymorphs of Ca1Li1Pb2 are known?
What elements does Ca1Li1Pb2 contain?
Where does the data for Ca1Li1Pb2 come from?
How It Compares
As a unique ternary phase, Ca1Li1Pb2 serves as a distinct case study for how the combination of alkaline earth, alkali, and heavy post-transition metals can yield semiconducting behavior. Unlike more common binary alloys, this compound highlights the structural complexity that arises when balancing multiple metallic species, providing a reference point for future research into similar metastable ternary systems.
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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