Fapbi3 Cif - File

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). Warning: Charge neutrality must be maintained in DFT.

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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.

If you have been searching for "fapbi3 cif file" without success, try the following refined strategies using open-access databases. fapbi3 cif file

A CIF (Crystallographic Information File) is a standard text-based format used to describe crystal structures. It contains information such as:

A CIF for FAPbI3 contains standardized sections. Key CIF data items include:

  • _refine_ls_R_factor_all and related refinement statistics if from a structure determination
  • Bibliographic fields: _publ_author_name, _journal_name_full, _journal_volume, _journal_year, _journal_page_first/last

    • Below is a simplified, representative CIF for cubic FAPbI₃ (experimental data may vary slightly depending on temperature and synthesis): A pristine CIF lacks defects

    data_FAPbI3_cubic
_audit_creation_method             'generated by VESTA'
_cell_length_a                     6.362
_cell_length_b                     6.362
_cell_length_c                     6.362
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_space_group_name_H-M_alt          'Pm-3m'
_space_group_IT_number             221

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

    loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pb   Pb    0.00000   0.00000   0.00000   1.0
I    I     0.00000   0.00000   0.50000   1.0
FA   C     0.50000   0.50000   0.50000   1.0
FA   N     0.50000   0.50000   0.50000   0.5   # simplified representation

    ⚠️ 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.

    In the rapidly evolving field of photovoltaics, Formamidinium Lead Iodide (FAPbI₃) has emerged as the gold standard light-absorbing layer for high-efficiency perovskite solar cells (PSCs), boasting certified power conversion efficiencies exceeding 26%.

    Unlike its methylammonium (MA) counterpart, FAPbI₃ possesses a more optimal bandgap (~1.48 eV) and superior thermal stability. However, its performance is intrinsically linked to its crystal structure. To simulate, analyze, or reproduce research involving this material, scientists rely on the Crystallographic Information File (CIF). Do not trust random GitHub repositories

    This article dissects the FAPbI₃ CIF file, explaining its structural nuances, symmetry operations, atomic coordinates, and how to interpret these data for computational chemistry and XRD analysis.

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