CsPbI3
CsPbI3 has a DFT band gap of 1.48–2.52 eV across 14 reported structures in 3 space groups; its lowest-energy polymorph is orthorhombic (Pnma (No. 62)). Cross-validated across 3 computational databases.
At a glance
Key Properties
Cross-validated computational properties for CsPbI3, 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.
1.48–2.52 eV
Range across DFT structures
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.
0.000 eV/atom
Best (lowest) across sources
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.
On hull (stable)
1 DFT source
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
14
3 databases, 3 space groups
Crystallography
Reported Structures
Lowest-energy structures reported for CsPbI3, 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 |
| No. 0 | unknown | — | — | — | 1.35 |
| Pm-3m (No. 221) | Cubic | — | — | — | 4.54 |
| Pm-3m (No. 221) | Cubic | — | — | — | 4.66 |
| Pnma (No. 62) | Orthorhombic | — | — | — | 4.98 |
| Pnma (No. 62) | Orthorhombic | — | — | — | 5.11 |
| Pnma (No. 62) | Orthorhombic | — | — | — | 4.75 |
| Pm-3m (No. 221) | Cubic | — | — | — | 4.70 |
| Pnma (No. 62) | Orthorhombic | — | — | — | 5.09 |
| No. 0 | unknown | — | — | — | 1.34 |
Reference
Frequently Asked Questions
Common questions about CsPbI3, answered from cross-validated data.
What is the band gap of CsPbI3?
CsPbI3 has a DFT-computed band gap of 1.48–2.52 eV across 14 reported structures.
More questions
Is CsPbI3 a metal, semiconductor, or insulator?
With a band gap up to 2.52 eV it is a semiconductor.
Is CsPbI3 thermodynamically stable?
Yes — CsPbI3 sits on the convex hull (energy above hull 0 eV/atom), i.e. on hull (stable).
What is the crystal structure of CsPbI3?
The lowest-energy reported polymorph of CsPbI3 is orthorhombic symmetry, space group Pnma (No. 62).
What is the density of CsPbI3?
The computed density of the ground-state structure of CsPbI3 is 5.14 g/cm³.
How many polymorphs of CsPbI3 are known?
14 structures of CsPbI3 are reported across 3 databases, spanning 3 distinct space groups.
What elements does CsPbI3 contain?
CsPbI3 contains Cs, I, and Pb (3 elements).
Where does the data for CsPbI3 come from?
CsPbI3 data is cross-referenced from materials_project, cod, mpaloe.
Explore
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).
- cod — Data from the Crystallography Open Database. Cite: Grazulis et al., Nucleic Acids Res. 40, D420 (2012).
- mpaloe — Data from mpaloe.
Analyze CsPbI3 in the Lattice Graph platform
Polymorph comparison, confidence scoring, supply-chain risk, and patent monitoring — across 53 integrated data sources.
Explore the Platform →