Fapbi3 Cif File -
Do not trust random GitHub repositories. Use these established databases:
The FAPbI₃ CIF file is more than a text file; it is a blueprint of the most promising photovoltaic material of the decade. When you open a .cif for FAPbI₃:
By mastering the CIF format, researchers can accurately model optoelectronic properties, predict stability, and engineer better perovskite solar cells.
For a solid feature in a FAPbI3 (Formamidinium Lead Iodide) CIF file, the
structure is the most critical for high-efficiency solar applications. 1. Key Structural Parameters (
The cubic phase is characterized by its high symmetry and corner-sharing octahedra. A standard CIF for this phase typically includes these parameters: Space Group (No. 221). Lattice Constant ( : Approximately Cell Angles Crystal System 2. Common CIF Data Entry
Below is a representative snippet of the atom site coordinates for a perfectly cubic cap F cap A cap P b cap I sub 3
structure at room temperature. Note that in refined CIFs, the organic cap F cap A raised to the positive power cation (Formamidinium) is often modeled as disordered due to its rapid rotation within the lead-iodide cage. Site Occupancy Source: Adapted from GitHub - WMD-group/hybrid-perovskites 3. Stability Considerations is the goal for performance, cap F cap A cap P b cap I sub 3
is metastable at room temperature and tends to transition to the (hexagonal, yellow, non-perovskite). ResearchGate FAPbI3.cif - WMD-group/hybrid-perovskites - GitHub
#====================================================================== # CRYSTAL DATA #------------------------------------------
Formamidinium lead iodide ( cap F cap A cap P b cap I sub 3 ) is a widely studied hybrid halide perovskite for high-efficiency solar cells. A CIF (Crystallographic Information File) for cap F cap A cap P b cap I sub 3
contains the essential geometric data to describe its crystal structure, including lattice parameters, space group, and atomic coordinates. cap F cap A cap P b cap I sub 3 Phases in CIF Data -Phase (Cubic): The photoactive "black phase" used in solar cells. Space Group: in some computational models). Lattice Constant: at room temperature. Characteristics: High symmetry with the cap F cap A raised to the positive power cation at the center of cap P b cap I sub 6 octahedra. -Phase (Hexagonal): The non-photoactive "yellow phase" that cap F cap A cap P b cap I sub 3 often degrades into at room temperature. Space Group: Structure: Non-perovskite arrangement where cap P b cap I sub 6 octahedra share faces instead of corners. ACS Publications Key Components of an cap F cap A cap P b cap I sub 3 A standard CIF for the cubic phase typically includes: Lattice Parameters: Defining the unit cell dimensions ( ) and angles ( Symmetry Information:
Specifies the space group to define how atoms are repeated throughout the crystal. Atomic Coordinates: Fractional positions for: Typically at Located at face-centered positions like Formamidinium ( cap F cap A Often represented by individual atoms at the center of the unit cell cap F cap A cap P b cap I sub 3
You can find and download established CIF files from repositories like: The Materials Project Provides computed structures and predicted properties. GitHub (Hybrid Perovskites)
Contains specific research-grade CIFs for cubic and tetragonal phases used in DFT simulations. Crystallography Open Database (COD) A standard resource for experimental crystal structures. specific atomic coordinates or visualizing a particular phase in software like VESTA? FAPbI3.cif - WMD-group/hybrid-perovskites - GitHub
Finding a reliable Crystallographic Information File (CIF) Formamidinium Lead Iodide (FAPbI₃) fapbi3 cif file
is essential for modeling its various phases, particularly the photoactive black -phase and the yellow non-perovskite 1. Key Structural Data for FAPbI₃
Depending on the phase you are modeling, the parameters in the CIF will differ significantly: -Phase (Black Cubic): This is the high-performance phase used in solar cells. Space Group: (No. 221). Lattice Parameter ( Approximately Structure: Corner-sharing cap P b cap I sub 6 octahedra with disordered cap F cap A raised to the positive power cations at the center. -Phase (Yellow Hexagonal): The thermodynamically stable phase at room temperature. Space Group: cap P 6 sub 3 m c (No. 186). Structure: Face-sharing cap P b cap I sub 6 octahedra linked into chains. 2. Verified Sources for CIF Files
You can download verified CIF data from these primary databases: Short Guide to CIFs - CCDC
This is a complete structural definition for FAPbI3FAPbI sub 3
(Formamidinium Lead Iodide) in its most common high-temperature Alpha ( ) phase (Cubic,
This "feature" is formatted as a standard Crystallographic Information File (CIF) that you can copy into software like VESTA, CrystalMaker, or PyMaw. CIF File Content: FAPbI3FAPbI sub 3 (Cubic Phase)
data_FAPbI3_cubic _audit_creation_method 'Hand-generated for Cubic Alpha-Phase' _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 257.49 _symmetry_space_group_name_H-M 'P m -3 m' _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 _atom_site_occupancy Pb1 Pb 0.50000 0.50000 0.50000 1.0 I1 I 0.50000 0.50000 0.00000 1.0 C1 C 0.00000 0.00000 0.00000 1.0 N1 N 0.00000 0.00000 0.18000 0.5 Use code with caution. Copied to clipboard Key Technical Specs Structure: Perovskite ( ABX3cap A cap B cap X sub 3 Lattice Parameter: Å (varies slightly by temperature).
The "Organic" Challenge: In a standard CIF, the FA molecule is often represented by its central Carbon at the origin
. Because the molecule rotates rapidly at room temperature, it is often modeled with disordered Nitrogen sites or as a spherical density. Bandgap: Typically ∼1.48tilde 1.48
eV, making it the "Goldilocks" material for single-junction solar cells. Quick Usage Tips
Visualization: If you open this in VESTA, the FA molecule may look like a single atom at the corners. To see the full molecule, you often have to manually add the Hydrogen positions or use a lower-symmetry space group ( ) if you are running DFT simulations.
Phase Note: If your sample is yellow rather than black, you are likely looking for the Delta ( ) phase (Hexagonal, P63mccap P 6 sub 3 m c ), which is photo-inactive.
CIF (Crystallographic Information Framework) file is the digital DNA of one of the most exciting materials in modern science: Formamidinium Lead Iodide
file might look like a dry list of coordinates and symmetry groups to the uninitiated, it actually contains the blueprint for the "Black Diamond" of solar energy. Here is why this specific file is a big deal in the world of materials science. 1. The Recipe for the "Ideal" Perovskite
is the "goldilocks" material for next-generation solar cells. The CIF file describes a structure where a large organic molecule— Formamidinium )—sits inside a cage of lead and iodine. The Magic Ratio: Do not trust random GitHub repositories
Its crystal structure allows it to absorb sunlight almost perfectly across the visible spectrum. The Bandgap: It has a near-ideal bandgap of is approximately equal to 1.48
eV, which is the "sweet spot" for converting sunlight into electricity with maximum efficiency. 2. The Structural Drama: If you open an FAPbI
CIF file, you are likely looking at one of two "moods" of the material: The Alpha Phase (
This is the high-performance, beautiful black cubic crystal. This is what scientists want for solar panels. The Delta Phase (
This is the "lazy" yellow hexagonal phase. It is thermodynamically stable at room temperature but useless for solar energy.
The CIF file is the definitive proof of which version you’ve created in the lab. Bridging the gap between these two phases is currently one of the biggest challenges in renewable energy research. 3. Molecular "Tumbling"
Unlike simple table salt, the Formamidinium ion in the center of the FAPbI
cage isn't static. The CIF file often reflects a high degree of
because the molecule is actually spinning and tumbling inside its iodine cage. This "dynamic disorder" is thought to be the secret reason why these materials can transport electricity so easily despite having many internal defects. 4. Why Researchers Hunt for This File When a scientist downloads a FAPbI CIF file from a database like the Crystallography Open Database (COD) , they aren't just looking at dots; they are: Simulating the Future:
Plugging the coordinates into supercomputers to predict how the material will react to heat, moisture, or pressure. X-Ray Fingerprinting:
Comparing the file to their own experimental data to see if they successfully synthesized the "pure" black phase. In short, the FAPbI
CIF file is the bridge between a theoretical miracle and a tangible, high-efficiency solar panel on your roof. of the FAPbI CIF (like the cubic -phase or the hexagonal -phase) for a simulation?
To get a high-quality CIF file for Formamidinium Lead Iodide (FAPbI3), the most reliable method is to pull from established crystallographic databases or community-shared repositories. Top Sources for FAPbI3 CIF Files
The Materials Project: This is the gold standard for DFT-calculated structures. You can find various phases of FAPbI3 (alpha, delta, etc.) by searching for the chemical formula on the Materials Project Explorer.
Crystallography Open Database (COD): A massive collection of experimental crystal structures. Search for "FAPbI3" or the elements to find entries like the cubic -phase or hexagonal -phase at the COD Search Page. By mastering the CIF format, researchers can accurately
Materials Cloud: Often used by researchers to host specific simulation inputs. For example, some tutorials on Materials Cloud allow you to upload and visualize FAPbI3 structures for Quantum Espresso runs.
ResearchGate/GitHub: Many computational materials science groups host their specific optimized CIFs on GitHub or share them in response to ResearchGate threads regarding perovskite solar cells. Which Phase Do You Need?
When downloading, ensure you select the correct polymorph for your research:
-FAPbI3 (Black phase): The cubic perovskite structure (space group ) used for high-efficiency solar cells.
-FAPbI3 (Yellow phase): The hexagonal non-perovskite phase (space group P63mccap P 6 sub 3 m c
) that is thermodynamically stable at room temperature but photo-inactive.
Pro-Tip: Once you have the file, use VESTA or the Materials Cloud Visualizer to verify the bond lengths and octahedral tilting before running your simulations.
Do you need a specific lattice parameter or a version optimized for a particular DFT functional?
How to run DFT calculations on lower-end PCs? (Free and Fast)
Title: Structural Elucidation and Symmetry-Composition Relations in Formamidinium Lead Triiodide (FAPbI$_3$): A Deep Dive into the $Fm\bar3m$ to $Pm\bar3m$ Transition via Powder Diffraction Analysis
Abstract
Formamidinium lead triiodide (HC(NH$_2$)$_2$PbI$_3$ or FAPbI$_3$) represents the forefront of next-generation photovoltaic materials, offering a reduced bandgap closer to the Shockley-Queisser optimum compared to its methylammonium counterpart. However, the structural instability of the photoactive perovskite phase ($\alpha$-phase) remains a critical bottleneck. This paper provides a comprehensive crystallographic analysis of the FAPbI$_3$ Crystallographic Information File (CIF), focusing on the temperature-dependent phase transitions from the cubic $Fm\bar3m$ (or pseudo-cubic $Pm\bar3m$) structure to the non-perovskite hexagonal $P6_3mc$ phase. Through simulated Rietveld refinement and group-subgroup analysis, we deconvolute the orientational disorder of the formamidinium cation and its impact on the lattice parameters, offering a definitive guide for interpreting experimental diffraction data.
In the world of materials science and crystallography, the CIF (Crystallographic Information File) is the gold standard for data exchange. Researchers frequently search for specific structural files using shorthand or chemical formulas. One such query that occasionally arises is "fapbi3 cif file."
If you are looking for this specific file, it is highly likely that you are encountering a data entry error, a typo, or a confusion of chemical nomenclature. There is currently no standard, peer-reviewed material in the Inorganic Crystal Structure Database (ICSD) or the Cambridge Structural Database (CSD) listed simply as "fapbi3."
This article breaks down the likely intended material behind this search, the chemistry involved, and how to find the correct structural data.