FLaO
Lanthanum oxyfluoride · LaOF
Lanthanum oxyfluoride is a stable, insulating compound used in advanced materials research for its unique optical and dielectric properties.
About Lanthanum oxyfluoride
Lanthanum oxyfluoride is a stable inorganic compound composed of lanthanum, oxygen, and fluorine. As a wide-band-gap insulator, it exhibits robust electronic properties that make it a subject of interest for specialized optical and dielectric applications. Its position on the convex hull confirms its thermodynamic stability, ensuring structural integrity under standard conditions.
This material is frequently studied for its potential in high-performance ceramics and as a precursor in the synthesis of complex lanthanum-based functional materials. Its unique combination of anionic species allows for versatile chemical tuning, which is essential for developing next-generation electronic components and insulating coatings.
Key Properties
Cross-validated computational properties for Lanthanum oxyfluoride, 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 FLaO. 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 FLaO, 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. |
|---|---|---|---|---|---|
| R-3m (No. 166) | trigonal | 4.20 | 0.0000 | -8.189 | 6.07 |
| P4/nmm (No. 129) | tetragonal | 4.57 | 0.0001 | -8.189 | 6.00 |
| F-43m (No. 216) | cubic | 4.75 | 0.0612 | -8.128 | 6.02 |
| P4/nmm (No. 129) | tetragonal | — | — | — | 2.97 |
| R-3m (No. 166) | trigonal | — | — | — | 1.00 |
| No. 0 | unknown | — | — | — | 1.01 |
| — | — | — | — | — | — |
| No. 0 | unknown | — | — | — | 2.95 |
| — | — | — | — | — | — |
Applications
Where Lanthanum oxyfluoride is used.
Frequently Asked Questions
Common questions about Lanthanum oxyfluoride, answered from cross-validated data.
What is FLaO?
Lanthanum oxyfluoride is a stable, insulating compound used in advanced materials research for its unique optical and dielectric properties.
What is FLaO used for?
What is the band gap of FLaO?
Is FLaO a metal, semiconductor, or insulator?
Is FLaO thermodynamically stable?
What is the crystal structure of FLaO?
What is the density of FLaO?
How many polymorphs of FLaO are known?
What elements does FLaO contain?
Where does the data for FLaO come from?
How It Compares
As a standalone member of the lanthanum oxyhalide family, FLaO serves as a fundamental benchmark for understanding the structural and electronic behavior of rare-earth oxyfluorides. It provides a baseline for evaluating how the substitution of oxygen and fluorine influences the insulating characteristics of lanthanum-based compounds.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- cod — Data from the Crystallography Open Database. Cite: Grazulis et al., Nucleic Acids Res. 40, D420 (2012).
- alexandria — Data from alexandria.
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