BiFO
Bismuth oxyfluoride is an inorganic compound that belongs to the bismuth oxyhalide family. It is primarily researched for its potential utility in advanced materials science, particularly in the development of photocatalytic and optoelectronic devices.
BiFO
Overview
Key Properties
Cross-validated computational properties for BiFO, aggregated across 4 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.
2.38–3.76 eV
Range across DFT structures
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.
0.000 eV/atom
Best (lowest) across sources
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.
On hull (stable)
2 DFT sources
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
23
4 databases, 10 space groups
Validation
Cross-Source DFT Agreement
How well independent DFT databases agree on the thermodynamics of BiFO. 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.
1.00 / 1.00
Trust tier: medium
Hull SpreadDifference between the highest and lowest energy-above-hull values reported by comparable sources. Smaller spread means less thermodynamic disagreement.
0.000 eV
EAH spread across sources
Sources ComparedNumber and names of computational sources with comparable entries for this formula.
1
materials_project
Space Group ConsensusWhether independent sources predict the same crystal symmetry for the lowest-energy structure.
All match
Crystallography
Reported Structures
Lowest-energy structures reported for BiFO, 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. |
|---|---|---|---|---|---|
| P21/c (No. 14) | monoclinic | 3.76 | 0.0000 | -5.814 | 9.20 |
| P4/nmm (No. 129) | tetragonal | 3.13 | 0.0044 | -5.810 | 9.39 |
| P4/nmm (No. 129) | tetragonal | 2.65 | 0.0153 | -5.799 | 8.95 |
| P21 (No. 4) | monoclinic | 2.68 | 0.0164 | -5.798 | 8.64 |
| R-3m (No. 166) | trigonal | 2.97 | 0.0266 | -5.788 | 8.85 |
| Pbca (No. 61) | orthorhombic | 3.52 | 0.0318 | -5.783 | 7.73 |
| P21/c (No. 14) | monoclinic | 2.59 | 0.0339 | -5.780 | 8.07 |
| P21/c (No. 14) | monoclinic | 3.18 | 0.0353 | -5.779 | 8.12 |
| Pnma (No. 62) | orthorhombic | 3.35 | 0.0385 | -5.776 | 9.07 |
| R-3m (No. 166) | trigonal | 3.31 | 0.0496 | -5.765 | 7.46 |
| Pnma (No. 62) | orthorhombic | 2.57 | 0.0506 | -5.764 | 8.35 |
| Pnma (No. 62) | orthorhombic | 3.05 | 0.0559 | -5.759 | 8.78 |
Uses
Applications
Where BiFO is used.
PhotocatalysisOptoelectronic researchMaterials science development
Reference
Frequently Asked Questions
Common questions about BiFO, answered from cross-validated data.
What is BiFO?
Bismuth oxyfluoride is an inorganic compound that belongs to the bismuth oxyhalide family. It is primarily researched for its potential utility in advanced materials science, particularly in the development of photocatalytic and optoelectronic devices.
More questions
What is BiFO used for?
BiFO is used in photocatalysis, optoelectronic research, and materials science development.
What is the band gap of BiFO?
BiFO has a DFT-computed band gap of 2.38–3.76 eV across 23 reported structures.
Is BiFO a metal, semiconductor, or insulator?
With a wide band gap up to 3.76 eV it is an insulator / wide-band-gap material.
Is BiFO thermodynamically stable?
Yes — BiFO sits on the convex hull (energy above hull 0 eV/atom), i.e. on hull (stable).
What is the crystal structure of BiFO?
The lowest-energy reported polymorph of BiFO is monoclinic symmetry, space group P21/c (No. 14).
What is the density of BiFO?
The computed density of the ground-state structure of BiFO is 9.20 g/cm³.
How many polymorphs of BiFO are known?
23 structures of BiFO are reported across 4 databases, spanning 10 distinct space groups.
What elements does BiFO contain?
BiFO contains Bi, F, and O (3 elements).
Where does the data for BiFO come from?
BiFO data is cross-referenced from materials_project, alexandria, cod, omat24.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- alexandria — Data from alexandria.
- cod — Data from the Crystallography Open Database. Cite: Grazulis et al., Nucleic Acids Res. 40, D420 (2012).
- omat24 — Data from OMat24 (Meta FAIR). Cite: Barroso-Luque et al., arXiv 2410.12771 (2024).
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