Fapbi3 Cif File -
| Phase | Structure | Stability at Room Temp. | Photoactivity | Key Characteristics | | :--- | :--- | :--- | :--- | :--- | | | Cubic (Pm3m symmetry) | Metastable | High (Black) | Ideal bandgap for photovoltaics; Top performer for solar cells | | β (Beta) | Tetragonal | Observed at lower temperatures | Moderate (Black) | PbI₆ octahedra tilt into a distorted cubic structure | | γ (Gamma) | Orthorhombic | Stable at very low temperatures (e.g., below ~180K) | Moderate (Black) | Further octahedral tilting from the tetragonal phase | | δ (Delta) | Hexagonal non-perovskite | Thermodynamically stable | None (Yellow) | Favors face-sharing Pb–I octahedral chains leading to poor optoelectronic properties |
For those conducting computational studies, the is the crucial starting point for accurately modeling the material's properties. If you are looking for a specific type of FAPbI3FAPbI sub 3
cation rotates and tumbles rapidly within the inorganic lead-iodide cage. Simulating these dynamic, "rotational" behaviors computationally often requires molecular dynamics (MD) simulations rather than relying solely on a single, static CIF file.
An excellent source for clean, DFT-relaxed structures of both the FAPbI3FAPbI sub 3 fapbi3 cif file
Understanding the FAPbI3 CIF File: A Guide to Formamidinium Lead Iodide Crystal Structure Formamidinium lead iodide ( FAPbI3FAPbI sub 3
Running Density Functional Theory (DFT) calculations (e.g., VASP, Quantum ESPRESSO) to determine electronic band structures.
often feature fractional occupancy or disordered positions for $C, N$, and atoms to represent this, as shown in detailed data. | Phase | Structure | Stability at Room Temp
The unit cell dimensions vary significantly between phases and temperatures: Single cell length and angles Hexagonal ( ): Lattice parameters are roughly 3. Define Atomic Coordinates Short Guide to CIFs - CCDC
Acquiring a validated FAPbI3 CIF file can be challenging due to the material’s polymorphism (different phases require different CIFs). Below are the most reliable sources.
exists in different phases. The CIF file used depends entirely on which phase is being studied. (Black Phase - Perovskite) Perovskite structure ( ABX3cap A cap B cap X sub 3 The unit cell dimensions vary significantly between phases
Contains specific research-grade CIFs for cubic and tetragonal phases used in DFT simulations. Crystallography Open Database (COD) A standard resource for experimental crystal structures. specific atomic coordinates or visualizing a particular phase in software like VESTA? FAPbI3.cif - WMD-group/hybrid-perovskites - GitHub
Formamidinium lead iodide ( FAPbI3FAPbI sub 3 ) is a cornerstone of modern perovskite photovoltaics, primarily due to its narrow bandgap (
Popular among Linux users for setting up molecular dynamics and DFT input files.
: This is the gold standard for DFT-calculated structures. You can find various phases of FAPbI3 (alpha, delta, etc.) by searching for the chemical formula on the Materials Project Explorer .
The CIF file directly captures the atomic shifts that cause FAPbI₃'s phase transitions. These changes are primarily governed by the :