Do you need a specific or a version optimized for a particular DFT functional ?
CIF file (e.g., specific temperature, or a specific phase), I can help you locate the most appropriate database, such as the Materials Project or the Crystallography Open Database. FAPbI3.cif - WMD-group/hybrid-perovskites - GitHub
data_FAPbI3_alpha _cell_length_a 6.36 _cell_length_b 6.36 _cell_length_c 6.36 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _symmetry_space_group_name_H-M 'P m -3 m' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z Pb 0.0000 0.0000 0.0000 I 0.5000 0.0000 0.0000 N 0.5000 0.5000 0.5000 C 0.5000 0.5000 0.5000 Use code with caution.
A CIF file acts as the digital blueprint of this structure. It allows researchers to: fapbi3 cif file
Below is a typical CIF entry for cubic α-FAPbI₃ at room temperature (simplified for clarity). We will break down each section.
The interpretation of the FAPbI$_3$ CIF is non-trivial due to the "orbits" of the FA cation.
Computational chemists use CIF files as the starting point for calculations. By importing the FAPbI₃ coordinates, they can predict how adding "additives" (like Cesium or Methylammonium) might stabilize the black phase. B. X-Ray Diffraction (XRD) Analysis Do you need a specific or a version
The is the world’s most widely used open-access database for inorganic materials data, specifically designed for computational research.
The cubic (or near-cubic) black phase. This is the photoactive phase used in solar cells because its bandgap (~1.48 eV) is nearly ideal for capturing sunlight.
suffers from structural instability at room temperature. It transitions between two primary phases: A CIF file acts as the digital blueprint of this structure
should look like. They can compare this simulated pattern to their experimental samples to verify which phase ( , or mixed) they have successfully synthesized in the lab.
This format is universally supported by software used in materials science, including VESTA, Materials Studio, Quantum ESPRESSO, and VASP.