CaPbSe2
CaPbSe2 is a semiconducting ternary lead chalcogenide being researched for its potential in thermoelectric energy conversion.
About CaPbSe2
CaPbSe2 is a complex ternary chalcogenide that functions as a semiconductor. Its position as a near-hull phase suggests that it is a viable candidate for experimental synthesis and structural investigation within the lead chalcogenide family.
This material is of significant interest for thermoelectric research, where the precise tuning of electronic and thermal properties is essential. By incorporating calcium into a lead-selenium framework, researchers aim to manipulate charge carrier transport and phonon scattering to improve energy conversion efficiency.
Key Properties
Cross-validated computational properties for CaPbSe2, aggregated across 3 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 CaPbSe2. 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 CaPbSe2, 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 | 0.77 | 0.0039 | -1.383 | — |
| P4/mmm (No. 123) | tetragonal | 0.75 | 0.0097 | -4.695 | 6.00 |
| — | — | 0.87 | 0.0147 | -1.292 | — |
Applications
Where CaPbSe2 is used.
Frequently Asked Questions
Common questions about CaPbSe2, answered from cross-validated data.
What is CaPbSe2?
CaPbSe2 is a semiconducting ternary lead chalcogenide being researched for its potential in thermoelectric energy conversion.
What is CaPbSe2 used for?
What is the band gap of CaPbSe2?
Is CaPbSe2 a metal, semiconductor, or insulator?
Is CaPbSe2 thermodynamically stable?
What is the crystal structure of CaPbSe2?
How many polymorphs of CaPbSe2 are known?
What elements does CaPbSe2 contain?
Where does the data for CaPbSe2 come from?
How It Compares
Within the lead chalcogenide thermoelectrics class.
Within the broader class of lead chalcogenides, CaPbSe2 represents a more structurally intricate alternative to binary compounds like PbSe or PbS. While binary lead chalcogenides are foundational benchmarks in the field, the addition of calcium introduces a ternary complexity that allows for broader compositional control compared to simpler systems like Pb2Se2 or Pb2Te2.
Related Compounds
Other Lead Chalcogenide Thermoelectrics in the database.
Data sources & attribution
- 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)
- 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)
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