HfF4
Hafnium(IV) fluoride · Hafnium tetrafluoride
Hafnium(IV) fluoride is a stable, wide-gap insulating material primarily used in the production of high-performance optical coatings and fluoride-based glasses.
About Hafnium(IV) fluoride
Hafnium(IV) fluoride is a robust, thermodynamically stable inorganic compound characterized by its insulating electronic nature. Its wide band gap makes it a significant material for applications requiring transparency across a broad spectral range, particularly in high-performance optical systems.
Due to its structural stability and chemical resilience, this compound is frequently utilized in the development of specialized fluoride glasses and thin-film coatings. It serves as a critical component in advanced manufacturing processes where thermal and chemical durability are essential for long-term component reliability.
Key Properties
Cross-validated computational properties for Hafnium(IV) fluoride, aggregated across 2 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 HfF4. 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 HfF4, 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. |
|---|---|---|---|---|---|
| — | — | 5.79 | 0.0000 | -4.096 | — |
| C2/c (No. 15) | monoclinic | 5.40 | 0.0000 | -7.648 | 7.15 |
| — | — | 6.00 | 0.0005 | -4.095 | — |
| — | — | 7.12 | 0.0595 | -4.036 | — |
| — | — | 6.44 | 0.1017 | -3.994 | — |
| — | — | 5.53 | 0.1018 | -3.994 | — |
| C2 (No. 5) | monoclinic | — | — | — | 5.30 |
| P1 (No. 1) | triclinic | — | — | — | 6.73 |
| P1 (No. 1) | triclinic | — | — | — | 6.05 |
| P1 (No. 1) | triclinic | — | — | — | 6.59 |
| P1 (No. 1) | triclinic | — | — | — | 7.62 |
| P1 (No. 1) | triclinic | — | — | — | 6.57 |
Applications
Where Hafnium(IV) fluoride is used.
Frequently Asked Questions
Common questions about Hafnium(IV) fluoride, answered from cross-validated data.
What is HfF4?
Hafnium(IV) fluoride is a stable, wide-gap insulating material primarily used in the production of high-performance optical coatings and fluoride-based glasses.
What is HfF4 used for?
What is the band gap of HfF4?
Is HfF4 a metal, semiconductor, or insulator?
Is HfF4 thermodynamically stable?
What is the crystal structure of HfF4?
What is the density of HfF4?
How many polymorphs of HfF4 are known?
What elements does HfF4 contain?
Where does the data for HfF4 come from?
How It Compares
As a highly stable fluoride, HfF4 occupies a specialized niche in materials science, often serving as a preferred alternative to other metal fluorides in applications where high chemical inertness and specific refractive indices 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)
- 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.
- cod — Data from the Crystallography Open Database (crystallography.net/cod/). Cite: Grazulis et al., J. Appl. Cryst. 42, 726 (2009). (CC0-1.0)
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