Fapbi3 Cif File · Working

Import the file into software like VESTA (Visualization for Electronic and Structural Analysis) or Mercury to view the 3D atomic bonds and polyhedral structures.

To stabilize the cubic α-phase at room temperature, researchers often mix cations (e.g., ). By modifying the base FAPbI3 CIF file (substituting a fraction of the FA sites with Cs atoms), DFT calculations can predict how the lattice contracts and how the electronic structure evolves due to the alloying, guiding experimental synthesis.

Once you locate the correct CIF (assuming you are looking for the $\alpha$-phase), here is what you should expect to see inside the file:

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

data_FAPbI3_alpha _audit_creation_method 'Generated by VESTA' _cell_length_a 6.3620 _cell_length_b 6.3620 _cell_length_c 6.3620 _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 257.52 _symmetry_space_group_name_H-M 'Pm-3m' _symmetry_Int_Tables_number 221

-phase (Black phase) : The photoactive cubic perovskite structure. This phase is highly desirable for solar cells.

loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, -y, z' '-x, y, -z' 'x, -y, -z' 'z, x, y' ... Import the file into software like VESTA (Visualization

CIF files are the starting point for all DFT calculations. Most workflows convert a CIF to a specific input format:

⚠️ 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.

: Provides computed and experimental data for the cubic and hexagonal phases. Once you locate the correct CIF (assuming you

FAPBI3 is a specific type of CIF file used to describe the crystal structure of a material known as Formamidinium Lead Iodide (FAPbI3). FAPbI3 is a perovskite material that has gained significant attention in recent years due to its potential applications in solar cells, LEDs, and other optoelectronic devices.

What you plan to use (VESTA, VASP, Quantum Espresso, etc.) Which phase ( hexagonal) you need to model

In this hexagonal structure, PbI₆ octahedra share faces to form chains, and the FA cations are ordered. This CIF is useless for solar cell simulation unless you are studying degradation.