-phase, which features face-sharing octahedra and is unsuitable for solar applications due to its wide band gap (~ Key CIF Parameters for FAPbI3cap F cap A cap P b cap I sub 3 Standard CIF data for the cubic phase at approximately typically includes: Roughly Cell Volume: ~ FA+cap F cap A raised to the positive power Cation Orientation: The organic FA+cap F cap A raised to the positive power
Before reading the CIF, you must identify which phase you are analyzing. 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 Space Group: cap P 6 sub 3 m c (No
In a standard CIF, the FA molecule is often represented by its central Carbon at the origin fapbi3 cif file
When searching for a CIF file, it is crucial to distinguish between these phases, as the lattice parameters ( ) and space groups (e.g., for cubic or P63mccap P 6 sub 3 m c for hexagonal) differ significantly. Key Parameters Inside the CIF A standard FAPbI₃ CIF file contains: