AlFO
AlFO is an insulating, near-hull stable aluminum oxyfluoride compound studied within the context of spinel-type catalytic materials.
About AlFO
AlFO is a wide-gap insulating material that belongs to the broader family of spinel-related oxide catalysts. Its electronic character suggests it functions primarily as a dielectric or structural component within catalytic systems, where its thermodynamic stability near the hull indicates it is a viable target for experimental synthesis.
As a member of the oxide catalyst class, AlFO offers a distinct chemical environment compared to traditional transition metal oxides. Its composition, incorporating both fluorine and aluminum, provides a unique structural framework that distinguishes it from more common spinel structures, making it an interesting subject for materials scientists exploring non-traditional catalytic pathways.
Key Properties
Cross-validated computational properties for AlFO, 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 AlFO. Tight agreement means computed properties can be trusted without re-running calculations.
Only 1 independent DFT source (materials_project) reports a hull energy for AlFO, so cross-source agreement can't be assessed yet.
Reported Structures
Lowest-energy structures reported for AlFO, 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. |
|---|---|---|---|---|---|
| Pnma (No. 62) | orthorhombic | 5.26 | 0.0223 | -7.136 | 3.20 |
| Pnma (No. 62) | orthorhombic | — | — | — | 3.56 |
| — | — | — | — | — | 2.05 |
| — | — | — | — | — | 1.16 |
Applications
Where AlFO is used.
Frequently Asked Questions
Common questions about AlFO, answered from cross-validated data.
What is AlFO?
AlFO is an insulating, near-hull stable aluminum oxyfluoride compound studied within the context of spinel-type catalytic materials.
What is AlFO used for?
What is the band gap of AlFO?
Is AlFO a metal, semiconductor, or insulator?
Is AlFO thermodynamically stable?
What is the crystal structure of AlFO?
What is the density of AlFO?
How many polymorphs of AlFO are known?
What elements does AlFO contain?
Where does the data for AlFO come from?
How It Compares
Within the spinel oxide catalysts class.
Unlike the highly active transition metal-based catalysts in its class such as CuO, NiO, or LaMnO3, AlFO acts as a wide-gap insulator, placing it closer in electronic behavior to stable, inert oxides like Al2O3 or MgAl2O4 rather than the redox-active perovskites.
Related Compounds
Other Spinel Oxide Catalysts in the database.
Data sources & attribution
- materials_project — Data from the Materials Project (materialsproject.org). Cite: Jain et al., APL Materials 1, 011002 (2013). (CC-BY-4.0)
- cod — Data from the Crystallography Open Database (crystallography.net/cod/). Cite: Grazulis et al., J. Appl. Cryst. 42, 726 (2009). (CC0-1.0)
- omat24 — Data from Meta Open Materials 2024 (OMat24), Meta FAIR. Cite: Barroso-Luque et al., arXiv:2410.12771 (2024). (CC-BY-4.0)
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