The CIF for is the most critical for solar cell research.
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
Depending on the phase you are modeling, the parameters in the CIF will differ significantly: -Phase (Black Cubic): This is the high-performance phase used in solar cells. Space Group: (No. 221). Lattice Parameter ( Approximately Structure: Corner-sharing cap P b cap I sub 6 octahedra with disordered cap F cap A raised to the positive power cations at the center. -Phase (Yellow Hexagonal): The thermodynamically stable phase at room temperature. Space Group: cap P 6 sub 3 m c (No. 186). Structure: Face-sharing cap P b cap I sub 6 octahedra linked into chains. 2. Verified Sources for CIF Files The CIF for is the most critical for solar cell research
can be accessed through academic repositories and open databases: Description A standard repository for experimental crystal structures. Materials Project Space Group: cap P 6 sub 3 m c (No