The FAPBI3 CIF file is a specific type of CIF file that describes the crystal structure of a material with the chemical formula FAPBI3. FAPBI3 stands for Formamidinium Lead Bismuth Iodide 3, a perovskite material that has gained significant interest due to its promising optoelectronic properties. The CIF file for FAPBI3 contains detailed information about the material's crystal structure, including lattice parameters, atomic positions, and thermal displacement parameters.
⚠️ Note: In real CIFs, the FA cation (HC(NH₂)₂⁺) is often modeled with multiple atoms (C, N, H) at specific fractional coordinates. Hydrogen atoms may be omitted or included with partial occupancies due to disorder. fapbi3 cif file
It wasn't just any file. It was the computational key to the next generation of perovskite solar cells—a crystalline lattice of formamidinium lead iodide. Her team had spent months refining the structure, fighting against phase instability, tweaking the atomic coordinates in the CIF (Crystallographic Information File) until the simulation predicted a near-perfect bandgap. The FAPBI3 CIF file is a specific type
How to run DFT calculations on lower-end PCs? (Free and Fast) ⚠️ Note: In real CIFs, the FA cation
From the CIF coordinates, you can calculate:
If your sample is yellow rather than black, you are likely looking for the Delta ( ) phase (Hexagonal, P63mccap P 6 sub 3 m c ), which is photo-inactive.