: Contains experimental CIFs derived from published X-ray diffraction (XRD) studies.
This is the high-performance, beautiful black cubic crystal. This is what scientists want for solar panels. The Delta Phase (
The most accurate structural parameters often come directly from the seminal papers. The definitive structure was elucidated by researchers like M. Grätzel and colleagues.
often feature fractional occupancy or disordered positions for $C, N$, and atoms to represent this, as shown in detailed data.
The is the one of interest for photovoltaic applications. Its cubic structure (space group Pm-3m ) consists of PbI₆ octahedra sharing corners, with FA⁺ cations occupying the cuboctahedral voids. fapbi3 cif file
At its core, FAPbI₃ (formamidinium lead iodide) is a metal halide perovskite with the chemical formula CH(NH₂)₂PbI₃ and a CAS number of . It has become a top contender in photovoltaics because its bandgap (around 1.4–1.5 eV) is nearly ideal for capturing sunlight, offering a theoretical maximum efficiency for single-junction solar cells.
Use the resources listed above (COD, Materials Project, VESTA) and always cite the original crystallographer who solved the structure. Happy simulating.
Formamidinium lead iodide ( FAPbI3FAPbI sub 3 ) has emerged as a cornerstone material for next-generation optoelectronics, establishing itself as a premier candidate for high-efficiency perovskite solar cells . To model, simulate, or experimentally refine this hybrid organic-inorganic material, researchers rely fundamentally on the . A FAPbI3FAPbI sub 3
⚠️ Note: In real CIFs, the FA cation (HC(NH₂)₂⁺) is often modeled with multiple atoms (C, N, H) at specific fractional coordinates. Hydrogen atoms may be omitted or included with partial occupancies due to disorder. : Contains experimental CIFs derived from published X-ray
exists in different phases. The CIF file used depends entirely on which phase is being studied. (Black Phase - Perovskite) Perovskite structure ( ABX3cap A cap B cap X sub 3
Formamidinium lead iodide ( FAPbI3FAPbI sub 3 ) exists in two primary phases at room temperature: the photoactive cubic -phase and the non-perovskite hexagonal
eV, making it the "Goldilocks" material for single-junction solar cells. Quick Usage Tips
The Crystallography Open Database (COD) is an open-access, community-driven repository for crystal structures of small molecules and inorganic compounds. It's an excellent starting point for finding experimentally determined .cif files. The Delta Phase ( The most accurate structural
If you have been searching for "fapbi3 cif file" without success, try the following refined strategies using open-access databases.
-phase. A Crystallographic Information File (CIF) for this material must accurately define its unit cell parameters, space group, and atomic coordinates. 1. Identify the Phase and Space Group The first step is determining which phase of FAPbI3FAPbI sub 3 you need for your model.
. Because the molecule rotates rapidly at room temperature, it is often modeled with sites or as a spherical density. Bandgap: Typically ∼1.48tilde 1.48