CH6I3NPb
Methylammonium lead triiodide · MAPbI3
Methylammonium lead triiodide is a semiconducting perovskite material primarily investigated for its exceptional performance in photovoltaic and optoelectronic technologies.
About Methylammonium lead triiodide
Methylammonium lead triiodide is a prominent semiconducting material that has garnered significant attention in materials science research. As a metastable compound, it represents a critical subject for understanding phase transitions and structural evolution in halide perovskites.
Its unique electronic properties make it a focal point for the development of high-efficiency optoelectronic devices. Researchers study this compound to optimize its performance and environmental longevity, aiming to bridge the gap between laboratory success and practical, scalable applications.
Key Properties
Cross-validated computational properties for Methylammonium 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 CH6I3NPb. Tight agreement means computed properties can be trusted without re-running calculations.
Only 1 independent DFT source (materials_project) reports a hull energy for CH6I3NPb, so cross-source agreement can't be assessed yet.
Reported Structures
Lowest-energy structures reported for CH6I3NPb, 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 | 1.76 | 0.1041 | -4.286 | 4.01 |
| Cc (No. 9) | monoclinic | 1.59 | 0.1043 | -4.285 | 4.02 |
| Pnma (No. 62) | orthorhombic | 1.81 | 0.1046 | -4.285 | 4.03 |
| Pm (No. 6) | monoclinic | 1.68 | 0.1106 | -4.279 | 3.83 |
| Pnma (No. 62) | orthorhombic | 1.76 | 0.1159 | -4.274 | 4.02 |
| P1 (No. 1) | triclinic | 1.64 | 0.1174 | -4.272 | 3.79 |
| Pm (No. 6) | monoclinic | — | — | — | — |
| Fmmm (No. 69) | orthorhombic | — | — | — | 4.18 |
| Pm (No. 6) | monoclinic | — | — | — | — |
| I4cm (No. 108) | tetragonal | — | — | — | 4.11 |
| Pm (No. 6) | monoclinic | — | — | — | — |
| I4cm (No. 108) | tetragonal | — | — | — | 4.16 |
Synthesis Routes
Literature-extracted synthesis procedures targeting CH6I3NPb.
Applications
Where Methylammonium lead triiodide is used.
Frequently Asked Questions
Common questions about Methylammonium lead triiodide, answered from cross-validated data.
What is CH6I3NPb?
Methylammonium lead triiodide is a semiconducting perovskite material primarily investigated for its exceptional performance in photovoltaic and optoelectronic technologies.
What is CH6I3NPb used for?
What is the band gap of CH6I3NPb?
Is CH6I3NPb a metal, semiconductor, or insulator?
Is CH6I3NPb thermodynamically stable?
What is the crystal structure of CH6I3NPb?
What is the density of CH6I3NPb?
How many polymorphs of CH6I3NPb are known?
How is CH6I3NPb synthesized?
What elements does CH6I3NPb contain?
Where does the data for CH6I3NPb come from?
How It Compares
As a foundational member of the halide perovskite family, this compound serves as a benchmark for the development of more stable or lead-free alternatives. It is widely considered the most extensively studied material in its class, setting the standard for evaluating charge carrier dynamics and device architecture.
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)
- nomad — Data from NOMAD (nomad-lab.eu). Cite: Draxl & Scheffler, J. Phys. Mater. 2, 036001 (2019). (CC-BY-4.0)
- 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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