CsI3Pb
Cesium lead triiodide · CsPbI3
CsI3Pb is a stable semiconducting halide perovskite widely researched for its potential in advanced solar energy conversion and optoelectronic applications.
About Cesium lead triiodide
CsI3Pb is a prominent member of the halide perovskite family, characterized by its semiconducting electronic structure. As a material that resides on the convex hull, it exhibits notable thermodynamic stability, making it a focal point for researchers aiming to bridge the gap between theoretical efficiency and long-term device durability.
This compound is primarily utilized in the development of next-generation solar cells and light-emitting diodes. Its favorable optoelectronic properties allow for efficient charge carrier transport, positioning it as a critical candidate for thin-film photovoltaic technologies that require robust, high-performance semiconductor layers.
Key Properties
Cross-validated computational properties for Cesium lead triiodide, 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 CsI3Pb. 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 CsI3Pb, 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. |
|---|---|---|---|---|---|
| Pnma (No. 62) | orthorhombic | 2.52 | 0.0000 | -3.102 | 5.14 |
| Pnma (No. 62) | orthorhombic | 1.64 | 0.0158 | -3.086 | 4.75 |
| Pm-3m (No. 221) | cubic | 1.48 | 0.0250 | -3.077 | 4.84 |
| Pm-3m (No. 221) | — | — | — | — | — |
| No. 0 | unknown | — | — | — | 1.34 |
| No. 0 | unknown | — | — | — | 1.35 |
Applications
Where Cesium lead triiodide is used.
Frequently Asked Questions
Common questions about Cesium lead triiodide, answered from cross-validated data.
What is CsI3Pb?
CsI3Pb is a stable semiconducting halide perovskite widely researched for its potential in advanced solar energy conversion and optoelectronic applications.
What is CsI3Pb used for?
What is the band gap of CsI3Pb?
Is CsI3Pb a metal, semiconductor, or insulator?
Is CsI3Pb thermodynamically stable?
What is the crystal structure of CsI3Pb?
What is the density of CsI3Pb?
How many polymorphs of CsI3Pb are known?
What elements does CsI3Pb contain?
Where does the data for CsI3Pb come from?
How It Compares
Within the halide perovskite photovoltaics class.
Within the broader class of halide perovskites, CsI3Pb is distinguished by its specific iodine-based framework, which offers different band-tuning capabilities compared to the bromide-based CsPbBr3. While siblings like CsSnI3 explore alternative group-14 elements to address toxicity concerns, CsI3Pb remains a foundational benchmark for structural and electronic studies in the field.
Related Compounds
Other Halide Perovskite Photovoltaics in the database.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- nomad — Data from NOMAD. Cite: Draxl & Scheffler, J. Phys. Mater. 2, 036001 (2019).
- cod — Data from the Crystallography Open Database. Cite: Grazulis et al., Nucleic Acids Res. 40, D420 (2012).
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