Excellent for organic-inorganic hybrids.

) is dynamically disordered within the inorganic cage. CIF models often represent this via multiple occupancy sites or specific orientation minimizations, such as the fragment lying in the CIF Data Sources and Tools High-quality CIF files for FAPbI3cap F cap A cap P b cap I sub 3

FAPBI3 CIF refers to the Crystallographic Information File (CIF) for the compound FAPBI3, a perovskite-like material with formula often written as FAPbI3 (formamidinium lead iodide). FAPbI3 is a widely studied hybrid organic–inorganic perovskite notable for its optoelectronic properties and use in high-efficiency perovskite solar cells and light-emitting devices.

In academic shorthand, Formamidinium is often abbreviated as FA . However, in standard database queries, one must often search for the full chemical name or formula ($\textHC(NH_2)_2\textPbI_3$). Searching for "fapbi3" in a database might yield zero results because the database does not recognize "fapbi" as a valid token, whereas "FAPbI3" (with correct capitalization) or "Formamidinium lead iodide" would.

A comprehensive open-access collection of experimental crystal structures.

hybrid-perovskites/2014_cubic_halides_PBEsol/FAPbI3. cif at master · WMD-group/hybrid-perovskites · GitHub. FAPbI3_tetragonal&cubic - 科学数据银行

Formamidinium lead iodide ( FAPbI3FAPbI sub 3 ) exists in two primary phases at room temperature: the photoactive cubic -phase and the non-perovskite hexagonal

Note: The high $U_iso$ values for N and C in the primitive model necessitate advanced modeling techniques.

Understanding how to source, interpret, and resolve the structural instabilities embedded within these CIF files is vital for advancing photovoltaic device stability and efficiency. Sourcing and Utilizing FAPbI3FAPbI sub 3

A massive database for computational materials science where you can access optimized FAPbI geometries.

CIF file contains the exact spatial coordinates, lattice parameters, and symmetry operations that define the material's atomic structure.

The fractional coordinates of the Lead ( ), Iodine ( ), Carbon ( ), and Nitrogen ( The Formamidinium Disorder Challenge Because the formamidinium (

_atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z Pb1 0.00000 0.00000 0.00000 I1 0.50000 0.00000 0.00000 Use code with caution. How to Use the CIF File in Research

data_FAPbI3_alpha _audit_creation_method 'Generated by VESTA' _cell_length_a 6.3620 _cell_length_b 6.3620 _cell_length_c 6.3620 _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 257.52 _symmetry_space_group_name_H-M 'Pm-3m' _symmetry_Int_Tables_number 221