BiFeO3
Bismuth ferrite · BFO
Bismuth ferrite is a semiconducting oxide material utilized in electrochemical research for its potential as an oxygen-evolution catalyst.
About Bismuth ferrite
Bismuth ferrite is a semiconducting oxide that has garnered significant attention in materials science due to its complex multiferroic nature. As a member of the oxide oxygen-evolution catalyst class, it provides a unique structural framework that supports catalytic activity in electrochemical processes.
This material is recognized as being near-hull in terms of thermodynamic stability, suggesting it is a viable candidate for experimental synthesis and practical integration. Its presence across multiple reported structures highlights its versatility and the ongoing interest in optimizing its performance for energy-related applications.
Key Properties
Cross-validated computational properties for Bismuth ferrite, aggregated across 3 databases.
Band GapEnergy needed to move an electron from the valence band to the conduction band. Lower or zero values tend to behave more metallic; larger gaps are more insulating or semiconducting.
Energy Above HullThermodynamic distance from the most stable set of competing phases. 0 eV/atom is on the convex hull; small positive values may still be experimentally accessible.
StabilityA plain-language summary of the best reported energy-above-hull result. It reflects whether the lowest-energy structure is on, near, or far from the stability hull.
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
Cross-Source DFT Agreement
How well independent DFT databases agree on the thermodynamics of BiFeO3. Tight agreement means computed properties can be trusted without re-running calculations.
Agreement ScoreA normalized confidence score summarizing how closely independent DFT databases agree. Higher scores mean tighter cross-source agreement.
Hull SpreadDifference between the highest and lowest energy-above-hull values reported by comparable sources. Smaller spread means less thermodynamic disagreement.
Sources ComparedNumber and names of computational sources with comparable entries for this formula.
Space Group ConsensusWhether independent sources predict the same crystal symmetry for the lowest-energy structure.
Reported Structures
Lowest-energy structures reported for BiFeO3, ranked by energy above hull.
| Space GroupSymmetry classification of the crystal arrangement. The number is the international space-group index. | Crystal SystemBroad lattice family, such as cubic, tetragonal, monoclinic, or triclinic, derived from unit-cell symmetry. | Band Gap (eV)Electronic gap calculated for this specific reported structure, measured in electronvolts. | E above hull (eV/atom)Thermodynamic distance from the convex hull for this structure, normalized per atom. Lower is generally more stable. | E/atom (eV)Computed total energy normalized per atom. Use energy above hull, not this value alone, when comparing stability. | Density (g/cm³)Mass per relaxed crystal volume, reported in grams per cubic centimeter. |
|---|---|---|---|---|---|
| R3c (No. 161) | trigonal | 1.28 | 0.0016 | -7.114 | 8.29 |
| Pnma (No. 62) | orthorhombic | 1.54 | 0.0116 | -7.104 | 8.64 |
| P4mm (No. 99) | tetragonal | 1.35 | 0.0268 | -7.088 | 7.56 |
| R3m (No. 160) | trigonal | 1.78 | 0.0336 | -7.082 | 7.77 |
| C2/m (No. 12) | monoclinic | 1.64 | 0.0564 | -7.059 | 8.22 |
| R3 (No. 146) | trigonal | 0.00 | 0.0621 | -7.053 | 8.89 |
| Pm-3m (No. 221) | cubic | 0.00 | 0.2553 | -6.860 | 8.46 |
| Cmcm (No. 63) | orthorhombic | 0.00 | 0.2554 | -6.860 | 8.46 |
| P21/m (No. 11) | monoclinic | 0.13 | 0.2566 | -6.859 | 8.44 |
| Cm (No. 8) | monoclinic | 1.41 | 0.4157 | -6.700 | 4.76 |
| P1 (No. 1) | triclinic | 1.63 | 0.4379 | -6.677 | 3.94 |
| R3 (No. 146) | trigonal | 1.78 | 0.4403 | -6.675 | 4.04 |
Synthesis Routes
Literature-extracted synthesis procedures targeting BiFeO3.
Applications
Where Bismuth ferrite is used.
Frequently Asked Questions
Common questions about Bismuth ferrite, answered from cross-validated data.
What is BiFeO3?
Bismuth ferrite is a semiconducting oxide material utilized in electrochemical research for its potential as an oxygen-evolution catalyst.
What is BiFeO3 used for?
What is the band gap of BiFeO3?
Is BiFeO3 a metal, semiconductor, or insulator?
Is BiFeO3 thermodynamically stable?
What is the crystal structure of BiFeO3?
What is the density of BiFeO3?
How many polymorphs of BiFeO3 are known?
How is BiFeO3 synthesized?
What elements does BiFeO3 contain?
Where does the data for BiFeO3 come from?
How It Compares
Within the oxide oxygen-evolution catalysts class.
Compared to common transition metal oxides like NiO or the layered lithium-based oxides such as LiCoO2 and LiNiO2, Bismuth ferrite offers a distinct electronic profile. While many of its class members are primarily valued for their lithium-intercalation properties or simple rock-salt structures, BiFeO3 provides a more complex perovskite-derived geometry that differentiates it from simpler catalysts like LaMnO3 or LaFeO3.
Related Compounds
Other Oxide Oxygen-Evolution Catalysts in the database.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- nomad — Data from NOMAD. Cite: Draxl & Scheffler, J. Phys. Mater. 2, 036001 (2019).
- cod — Data from the Crystallography Open Database. Cite: Grazulis et al., Nucleic Acids Res. 40, D420 (2012).
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