Fapbi3 Cif File May 2026

Formamidinium lead iodide ( FAPbI3FAPbI sub 3 ) is a cornerstone of modern perovskite photovoltaics, primarily due to its narrow bandgap (

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
Unlike the simpler cesium cation, the formamidinium (FA) molecule is a large, non-spherical organic cation. In a standard cubic CIF, the FA molecule often appears disordered because it rotates rapidly within the lead-iodide "cage". This requires researchers to choose between a "time-averaged" CIF (useful for standard XRD refinement) and a "frozen" or relaxed structure (often derived from DFT calculations) for modeling electronic band structures. Strategic Importance FAPbI3.cif - WMD-group/hybrid-perovskites - GitHub fapbi3 cif file
2. Materials Project

URL: materialsproject.org
Search: FAPbI3
Reliability: Very High (DFT-optimized structures).
Pro: You can download the CIF directly. They also provide computed properties (band structure, formation energy).
Con: The structure is theoretically relaxed, not experimental.

She tried to close the program. Nothing. The keyboard was dead. Her mouse cursor drifted across the screen on its own, hovering over the line: _cell_angle_gamma 90.0. It backspaced. A new number typed itself: 91.2. Formamidinium lead iodide ( FAPbI3FAPbI sub 3 )
. Crystallographic Information Files (CIF) are the standard for modeling its structure, essential for both theoretical simulations and experimental X-ray diffraction (XRD) analysis. Structural Phases and Crystallography FAPbI3cap F cap A cap P b cap I sub 3 URL:  materialsproject
In this case, I downloaded the . cif file for FAPbI3 from here. STEP 2. Open Materials Cloud's QE input Generator and upload the . Saif Ahmed FAPbI3_tetragonal&cubic
>150∘is greater than 150 raised to the composed with power -phase Black Perovskite Tetragonal Intermediate -phase Yellow Non-Perovskite P63mccap P 6 sub 3 m c Stable at room temp Critical Information in the CIF A-Site Cation: The formamidinium ion is organic and planar. In the -phase, it is orientationally disordered within the octahedral cages.
The α-Phase (Black, Photoactive)

Space Group: Pm-3m (No. 221) – Cubic.
Lattice Parameters: Approximately a = b = c = 6.362 Å (varies slightly with temperature).
Structure: Pb atoms at the corners (0,0,0), I atoms at the face centers (0, 0.5, 0.5), and the FA+ cation (NH₂-CH=NH₂⁺) occupying the body center. The FA molecule is orientationally disordered.