CaPbI4
CaPbI4 is a thermodynamically stable, wide-band-gap insulating compound composed of calcium, lead, and iodine.
About CaPbI4
CaPbI4 is a complex inorganic compound characterized by its insulating electronic nature and wide band gap. As a thermodynamically stable phase located on the convex hull, it represents a robust structural arrangement of calcium, lead, and iodine atoms.
Its structural diversity is highlighted by numerous reported configurations across major material databases. This stability and structural variety make it a subject of interest for researchers investigating the fundamental properties of heavy-metal halide systems.
Key Properties
Cross-validated computational properties for CaPbI4, 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.
Cross-Source DFT Agreement
How well independent DFT databases agree on the thermodynamics of CaPbI4. 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 CaPbI4, 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. |
|---|---|---|---|---|---|
| C2/m (No. 12) | monoclinic | 2.82 | 0.0007 | -3.376 | 4.71 |
| P2/m (No. 10) | monoclinic | 2.90 | 0.0008 | -1.187 | — |
| C2/m (No. 12) | monoclinic | 2.88 | 0.0008 | -1.187 | — |
| P2/m (No. 10) | monoclinic | 2.91 | 0.0011 | -3.376 | 4.70 |
| Pmn21 (No. 31) | orthorhombic | 2.89 | 0.0014 | -3.376 | 4.64 |
| Cmmm (No. 65) | orthorhombic | 2.59 | 0.0406 | -1.148 | — |
| P21/c (No. 14) | monoclinic | 2.79 | 0.0502 | -3.327 | 4.52 |
| Cmmm (No. 65) | orthorhombic | 2.63 | 0.0506 | -3.327 | 4.59 |
| Cmmm (No. 65) | orthorhombic | 2.66 | 0.0597 | -1.129 | — |
| P21/c (No. 14) | monoclinic | 2.67 | 0.0847 | -3.293 | 4.38 |
| P21/c (No. 14) | monoclinic | 2.63 | 0.0906 | -3.287 | 4.23 |
| P21/c (No. 14) | monoclinic | 3.07 | 0.0993 | -3.278 | 4.15 |
Frequently Asked Questions
Common questions about CaPbI4, answered from cross-validated data.
What is CaPbI4?
CaPbI4 is a thermodynamically stable, wide-band-gap insulating compound composed of calcium, lead, and iodine.
What is the band gap of CaPbI4?
Is CaPbI4 a metal, semiconductor, or insulator?
Is CaPbI4 thermodynamically stable?
What is the crystal structure of CaPbI4?
What is the density of CaPbI4?
How many polymorphs of CaPbI4 are known?
What elements does CaPbI4 contain?
Where does the data for CaPbI4 come from?
How It Compares
As a unique inorganic halide, CaPbI4 serves as a distinct example of stable, wide-band-gap materials within the broader landscape of complex metal iodides, providing a baseline for understanding structural stability in this class of compounds.
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)
- 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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