The CIF file allows you to generate a theoretical powder XRD pattern. By comparing this simulated pattern with experimental data via Rietveld refinement (using software like or GSAS-II ), you can quantify the phase purity of your synthesized solar films. Where to Find Reliable FAPbI3 CIF Files
suffers from structural instability at room temperature. It transitions between two primary phases:
Below is a representation of the structural data typically found in a refined FAPbI$_3$ CIF for the cubic phase ($T=360$ K): fapbi3 cif file
has emerged as a superior alternative to methylammonium lead iodide ( MAPbI3MAPbI sub 3
If you are looking for this specific file, it is highly likely that you are encountering a data entry error, a typo, or a confusion of chemical nomenclature. There is currently no standard, peer-reviewed material in the Inorganic Crystal Structure Database (ICSD) or the Cambridge Structural Database (CSD) listed simply as "fapbi3." The CIF file allows you to generate a
She tried to close the program. Nothing. The keyboard was dead. Her mouse cursor drifted across the screen on its own, hovering over the line: _cell_angle_gamma 90.0 . It backspaced. A new number typed itself: 91.2 .
(e.g., bandgap, XRD patterns, or structural stability) It transitions between two primary phases: Below is
The cubic phase is characterized by its high symmetry and corner-sharing octahedra. A standard CIF for this phase typically includes these parameters: Space Group (No. 221). Lattice Constant ( : Approximately Cell Angles Crystal System 2. Common CIF Data Entry
The is the one of interest for photovoltaic applications. Its cubic structure (space group Pm-3m ) consists of PbI₆ octahedra sharing corners, with FA⁺ cations occupying the cuboctahedral voids.
CIF files are the starting point for all DFT calculations. Most workflows convert a CIF to a specific input format:
Provides computed CIF files along with predicted electronic properties.