Fapbi3 Cif File -

is a standardized text file format containing the precise atomic positions, unit cell dimensions, space group symmetry, and bonding information of the Formamidinium Lead Iodide crystal. This data is essential for:

A CIF file is a standard text file format used to store crystallographic information. The FAPbI3FAPbI sub 3

CIF file , explaining its content, the difference between its perovskite and non-perovskite phases, and where to find validated structural data. 1. What is a FAPbI3 CIF File?

The theoretical band gap of α-FAPbI₃ is approximately 1.47 eV. However, when the structure transitions to the δ-phase (hexagonal), the GW bandgap (a high-accuracy computational method) increases drastically to .

Look for high-temperature phase files or optimized structures. (Yellow Phase - Non-Perovskite) Structure: Hexagonal structure ( P63mccap P 6 sub 3 m c ) composed of face-sharing PbI6cap P b cap I sub 6 octahedra chains. Properties: Non-photoactive, yellow color. fapbi3 cif file

Provides DFT-relaxed structures and computational CIFs for perovskite materials .

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(e.g., VASP, Quantum Espresso, VESTA, Mercury)

-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 is a standardized text file format containing the

If you are looking to download these files for your own research, the most reliable repositories include:

Usually 90° for the cubic system.

If you are looking to simulate or visualize these structures, downloading a reliable FAPbI3.cif from a database like GitHub or the Materials Project is the necessary first step. However, when the structure transitions to the δ-phase

loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, -y, z' '-x, y, -z' 'x, -y, -z' 'z, x, y' ...

If you are training a neural network potential (e.g., MACE, NequIP), you need thousands of distorted CIFs. Use the base fapbi3.cif to generate a supercell, then perturb it.

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.

Many research groups host their specific DFT-relaxed structures on platforms like WMD-group Hybrid Perovskites on GitHub , which provides the raw fractional coordinates for cubic FAPbI