NdF3
Neodymium trifluoride · Neodymium(III) fluoride
Neodymium trifluoride is a stable, insulating rare-earth compound widely utilized for its specialized optical properties in laser technology and glass manufacturing.
About Neodymium trifluoride
Neodymium trifluoride is a robust, thermodynamically stable inorganic compound characterized by its insulating electronic nature. Its structural integrity is well-documented, with numerous reported crystalline arrangements that underscore its reliability in solid-state chemistry.
This material is primarily valued for its optical properties, serving as a critical component in the development of advanced glass and laser systems. Its ability to maintain stability under various conditions makes it a foundational choice for high-performance optical applications.
Key Properties
Cross-validated computational properties for Neodymium trifluoride, 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 NdF3. 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 NdF3, 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. |
|---|---|---|---|---|---|
| — | — | 8.17 | 0.0000 | -4.392 | — |
| P-3c1 (No. 165) | trigonal | 7.81 | 0.0000 | -4.323 | — |
| P-3c1 (No. 165) | trigonal | 7.62 | 0.0000 | -7.112 | 6.55 |
| P63cm (No. 185) | hexagonal | 7.86 | 0.0009 | -4.322 | — |
| P63cm (No. 185) | hexagonal | 7.80 | 0.0015 | -7.111 | 6.56 |
| — | — | 8.16 | 0.0024 | -4.390 | — |
| — | — | 8.36 | 0.0156 | -4.376 | — |
| — | — | 8.36 | 0.0159 | -4.376 | — |
| — | — | 8.36 | 0.0160 | -4.376 | — |
| — | — | 1.35 | 0.0211 | -4.371 | — |
| — | — | 7.88 | 0.0290 | -4.363 | — |
| — | — | 7.03 | 0.1037 | -4.288 | — |
Applications
Where Neodymium trifluoride is used.
Frequently Asked Questions
Common questions about Neodymium trifluoride, answered from cross-validated data.
What is NdF3?
Neodymium trifluoride is a stable, insulating rare-earth compound widely utilized for its specialized optical properties in laser technology and glass manufacturing.
What is NdF3 used for?
What is the band gap of NdF3?
Is NdF3 a metal, semiconductor, or insulator?
Is NdF3 thermodynamically stable?
What is the crystal structure of NdF3?
What is the density of NdF3?
How many polymorphs of NdF3 are known?
What elements does NdF3 contain?
Where does the data for NdF3 come from?
How It Compares
As a stable fluoride, this compound serves as a key representative of its class, functioning as a benchmark material for rare-earth fluoride applications where high transparency and insulating behavior are required.
Data sources & attribution
- oqmd — Data from the OQMD (oqmd.org). Cite: Saal et al., JOM 65, 1501 (2013); Kirklin et al., npj Comp. Mater. 1, 15010 (2015). (CC-BY-4.0)
- jarvis — Data from JARVIS (jarvis.nist.gov), NIST. Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020). (LicenseRef-US-Gov-PD)
- materials_project — Data from the Materials Project (materialsproject.org). Cite: Jain et al., APL Materials 1, 011002 (2013). (CC-BY-4.0)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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