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.
This is the required for high-efficiency solar cells. In its ideal state at higher temperatures, FAPbI crystallizes in a cubic perovskite structure (Space Group
The fractional coordinates of the Lead ( ), Iodine ( ), Carbon ( ), and Nitrogen ( The Formamidinium Disorder Challenge Because the formamidinium (
) is a premier material in next-generation photovoltaics. Achieving record-breaking solar power conversion efficiencies requires a deep understanding of its atomic geometry. The Crystallographic Information File () acts as the fundamental bridge between physical crystals and computational materials science. fapbi3 cif file
At temperatures exceeding $\approx$ 330 K, FAPbI$_3$ stabilizes in a cubic structure.
A CIF is a standardized, text-based file format used to store crystallographic information. It contains all the geometric and physical parameters needed to describe a crystal lattice, including: Crystal system (e.g., Cubic, Trigonal, Hexagonal) Space group and symmetry operations Lattice parameters ( Fractional coordinates of every atom in the unit cell ( Atomic occupancies and thermal displacement parameters
Software like VESTA or Mercury uses CIF data to create the iconic "ball-and-stick" models of the perovskite lattice. Structural Phases of FAPbI₃ If you are training a neural network potential (e
The is a commercial, high-precision database produced by FIZ Karlsruhe. It is often considered the "gold standard" for inorganic structures.
Related search suggestions: FAPbI3 CIF, formamidinium lead iodide crystal structure, FAPbI3 alpha phase CIF.
If you are looking for a crystal or a doped/alloyed structure In its ideal state at higher temperatures, FAPbI
data_FAPbI3_alpha _chemical_name_common 'formamidinium lead iodide' _chemical_formula_sum 'C H6 N2 Pb I3' _cell_length_a 6.35 _cell_length_b 6.35 _cell_length_c 6.35 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _symmetry_space_group_name_H-M 'Pm-3m' _symmetry_Int_Tables_number 221 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z Pb1 Pb 0.0 0.0 0.0 I1 I 0.5 0.5 0.0 I2 I 0.5 0.0 0.5 I3 I 0.0 0.5 0.5 C1 C 0.5 0.5 0.5 N1 N 0.45 0.55 0.5 N2 N 0.55 0.45 0.5
) in performance due to its superior bandgap and thermal stability. To simulate, analyze, or visualize the atomic structure of this material, researchers rely on a (Crystallographic Information Framework). This article provides an in-depth guide to the FAPbI3FAPbI sub 3
CIF file, it serves as the foundational input for various research workflows: 1. Crystal Visualization