Formamidinium lead iodide ( FAPbI3cap F cap A cap P b cap I sub 3
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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: fapbi3 cif file
This article provides a comprehensive overview of what the FAPbI₃ CIF file contains, where to find it, how to validate it, and how to use it in common software like VESTA, Quantum ESPRESSO, and VASP. Formamidinium lead iodide ( FAPbI3cap F cap A
A pristine CIF lacks defects. To study iodine vacancies (V_I), open the CIF in VESTA, delete an iodine atom, and save a new CIF (now with partial occupancy). Charge neutrality must be maintained in DFT. A pristine CIF lacks defects
CIF file, you are likely looking at one of two "moods" of the material: The Alpha Phase (