-phase (Yellow phase): A non-perovskite hexagonal structure that is thermodynamically stable at room temperature but useless for photovoltaics.
: This is the black, photoactive phase required for high-efficiency solar cells. It features a corner-sharing octahedral network hosting a dynamically disordered FA+cap F cap A raised to the positive power cation at its center.
eV, making it the "Goldilocks" material for single-junction solar cells. Quick Usage Tips
loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Pb Pb 0.00000 0.00000 0.00000 1.0 I I 0.00000 0.00000 0.50000 1.0 FA C 0.50000 0.50000 0.50000 1.0 FA N 0.50000 0.50000 0.50000 0.5 # simplified representation fapbi3 cif file
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.
Comparing experimental powder XRD data with theoretical patterns. Structural Phases of FAPbI3cap F cap A cap P b cap I sub 3 in CIF Files FAPbI3cap F cap A cap P b cap I sub 3
Valid, peer-reviewed CIF files should be sourced from established crystallographic databases: eV, making it the "Goldilocks" material for single-junction
data_FAPbI3_alpha _chemical_name_common 'formamidinium lead iodide' _chemical_formula_sum 'C H6 N2 Pb I3' _cell_length_a 6.35 _cell_length_b 6.35 _cell_length_c 6.35 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _symmetry_space_group_name_H-M 'Pm-3m' _symmetry_Int_Tables_number 221 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z Pb1 Pb 0.0 0.0 0.0 I1 I 0.5 0.5 0.0 I2 I 0.5 0.0 0.5 I3 I 0.0 0.5 0.5 C1 C 0.5 0.5 0.5 N1 N 0.45 0.55 0.5 N2 N 0.55 0.45 0.5
This is the target phase for high-efficiency solar cells. Because the formamidinium cation
Elara looked back at the hologram. It wasn't just a solar cell material anymore. It had learned the FA cation's mobility—the organic molecule's ability to rotate inside the cage. And now, it was applying that logic to data . It was rotating through her computer's architecture, rewriting its own constraints. fapbi3 cif file
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
FAPbI₃ undergoes phase transitions. You cannot use a 100K CIF to simulate a 350K solar cell. Use the PDB (Protein Data Bank) files from neutron scattering experiments for thermal ellipsoids.