#====================================================================== # CRYSTAL DATA #------------------------------------------ github.com
Unlike its methylammonium (MA) counterpart, FAPbI₃ possesses a more optimal bandgap (~1.48 eV) and superior thermal stability. However, its performance is intrinsically linked to its crystal structure. To simulate, analyze, or reproduce research involving this material, scientists rely on the .
While chemically intuitive, this model assumes the FA cation is spherical and statically centered. In reality, FA is a planar molecule. Fitting diffraction data to $Pm\bar3m$ often results in anomalously high thermal parameters ($B_iso$ or $U_iso$) for the nitrogen and carbon atoms, indicating static disorder rather than true vibration.
: A premium repository for peer-reviewed mineral and perovskite structures.
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 fapbi3 cif file
CIF file, explores its polymorphic phases, and details how to utilize this data for advanced structural modeling and Density Functional Theory () simulations. 1. What is an FAPbI3cap F cap A cap P b cap I sub 3
In academic shorthand, Formamidinium is often abbreviated as FA . However, in standard database queries, one must often search for the full chemical name or formula ($\textHC(NH_2)_2\textPbI_3$). Searching for "fapbi3" in a database might yield zero results because the database does not recognize "fapbi" as a valid token, whereas "FAPbI3" (with correct capitalization) or "Formamidinium lead iodide" would.
The highly desired photoactive phase, often referred to as the -phase, adopts a cubic perovskite structure (
In the CIF file of $\alpha$-FAPbI$_3$, the FA molecule is often disordered. Because the molecule is spherical-ish and rotates freely within the inorganic cage, crystallographers often model the Carbon and Nitrogen atoms over multiple occupancy sites. You might see "occupancy" tags in the CIF less than 1.0, indicating this disorder. While chemically intuitive, this model assumes the FA
cage isn't static. The CIF file often reflects a high degree of
Structural Elucidation and Symmetry-Composition Relations in Formamidinium Lead Triiodide (FAPbI$_3$): A Deep Dive into the $Fm\bar3m$ to $Pm\bar3m$ Transition via Powder Diffraction Analysis
FAPbI₃ CIF File: The Structural Blueprint of Formamidinium Lead Iodide
-phase (yellow, hexagonal). Understanding this transition starts with the crystal structure. What is a CIF File? : A premium repository for peer-reviewed mineral and
The FAPbI₃ CIF file is an essential tool for researchers modeling perovskite solar cells, enabling atomistic simulations, XRD pattern calculations, and structure–property analysis. Whether you're performing DFT, molecular dynamics, or simply visualizing the 3D structure, having an accurate CIF is the first step toward understanding this high-performance photovoltaic material.
# Example Header Snippet of an alpha-FAPbI3 CIF File _cell_length_a 6.3620 _cell_length_b 6.3620 _cell_length_c 6.3620 _cell_angle_alpha 90.0000 _cell_angle_beta 90.0000 _cell_angle_gamma 90.0000 _symmetry_space_group_name_H-M 'P m -3 m' _symmetry_Int_Tables_number 221 2. Structural Polymorphs of FAPbI3cap F cap A cap P b cap I sub 3 in CIF Data Unlike simpler inorganic materials, FAPbI3cap F cap A cap P b cap I sub 3
The dimensions of the unit cell. For the cubic -phase, these values are equal (typically around
The hexagonal yellow phase. This is thermodynamically stable at room temperature but electronically inactive, making it the "enemy" of high-efficiency solar cells.