CsPbBr3
Cesium lead bromide · CPB
CsPbBr3 is a stable, semiconducting halide perovskite widely researched for its potential in high-efficiency solar cells and light-emitting diodes.
About Cesium lead bromide
CsPbBr3 is a prominent member of the halide perovskite family, characterized by its semiconducting electronic structure. As a material that sits on the convex hull, it exhibits notable thermodynamic stability, making it a subject of extensive structural investigation across multiple crystallographic databases.
This compound is primarily valued for its role in advanced optoelectronic applications. Its ability to maintain structural integrity while providing favorable electronic properties positions it as a key candidate for next-generation solar energy conversion and light-emitting technologies.
Key Properties
Cross-validated computational properties for Cesium lead bromide, 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 CsPbBr3. 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 CsPbBr3, 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 | 2.88 | 0.0000 | -3.541 | 5.01 |
| — | — | 2.14 | 0.0000 | -1.517 | — |
| — | — | 3.00 | 0.0026 | -1.515 | — |
| — | — | 2.14 | 0.0042 | -1.513 | — |
| Pnma (No. 62) | orthorhombic | 2.01 | 0.0046 | -3.536 | 4.73 |
| I4/mcm (No. 140) | tetragonal | 1.82 | 0.0075 | -3.533 | 4.74 |
| Amm2 (No. 38) | orthorhombic | 2.23 | 0.0091 | -3.532 | 4.72 |
| — | — | 1.75 | 0.0161 | -1.501 | — |
| — | — | 1.85 | 0.0164 | -1.501 | — |
| Pm-3m (No. 221) | cubic | 1.78 | 0.0251 | -3.516 | 4.57 |
| — | — | 2.67 | 0.0311 | -1.486 | — |
| I4/mcm (No. 140) | tetragonal | — | — | — | 4.60 |
Synthesis Routes
Literature-extracted synthesis procedures targeting CsPbBr3.
Applications
Where Cesium lead bromide is used.
Frequently Asked Questions
Common questions about Cesium lead bromide, answered from cross-validated data.
What is CsPbBr3?
CsPbBr3 is a stable, semiconducting halide perovskite widely researched for its potential in high-efficiency solar cells and light-emitting diodes.
What is CsPbBr3 used for?
What is the band gap of CsPbBr3?
Is CsPbBr3 a metal, semiconductor, or insulator?
Is CsPbBr3 thermodynamically stable?
What is the crystal structure of CsPbBr3?
What is the density of CsPbBr3?
How many polymorphs of CsPbBr3 are known?
How is CsPbBr3 synthesized?
What elements does CsPbBr3 contain?
Where does the data for CsPbBr3 come from?
How It Compares
Within the halide perovskite photovoltaics class.
Within the diverse landscape of halide perovskites, CsPbBr3 is distinguished by its robust stability compared to more volatile counterparts like CsSnI3. While many members of this class face challenges regarding environmental degradation, this lead-based bromide variant remains one of the most reliable and well-characterized systems for studying fundamental perovskite physics.
Related Compounds
Other Halide Perovskite Photovoltaics in the database.
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)
- 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)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
- cod — Data from the Crystallography Open Database (crystallography.net/cod/). Cite: Grazulis et al., J. Appl. Cryst. 42, 726 (2009). (CC0-1.0)
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