HfCl4
Hafnium tetrachloride · Hafnium(IV) chloride
Hafnium tetrachloride is a stable, insulating chemical compound widely utilized as a vital precursor for the synthesis of advanced hafnium-containing materials and thin-film electronics.
About Hafnium tetrachloride
Hafnium tetrachloride is a robust, thermodynamically stable compound that serves as a primary source of hafnium in industrial and laboratory settings. Its insulating electronic character and high chemical reactivity make it an indispensable precursor for creating thin films and specialized coatings.
Due to its well-documented structural diversity, this compound is frequently studied for its role in the synthesis of high-k dielectrics and metal-organic frameworks. It remains a cornerstone material for researchers developing advanced electronic components and catalytic systems.
Key Properties
Cross-validated computational properties for Hafnium tetrachloride, 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 HfCl4. 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 HfCl4, 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. |
|---|---|---|---|---|---|
| — | — | 4.22 | 0.0000 | -2.123 | — |
| P2/c (No. 13) | monoclinic | 4.17 | 0.0000 | -5.794 | 3.69 |
| P2/c (No. 13) | monoclinic | 3.91 | 0.0000 | -1.877 | — |
| — | — | 4.19 | 0.0068 | -2.116 | — |
| — | — | 3.65 | 0.0686 | -2.054 | — |
| C2/m (No. 12) | monoclinic | — | — | — | 4.60 |
| C2/m (No. 12) | monoclinic | — | — | — | 5.13 |
| P1 (No. 1) | triclinic | — | — | — | 3.92 |
| C2 (No. 5) | monoclinic | — | — | — | 3.73 |
| C2 (No. 5) | monoclinic | — | — | — | 3.84 |
| C2 (No. 5) | monoclinic | — | — | — | 3.99 |
| P2/m (No. 10) | monoclinic | — | — | — | 4.82 |
Applications
Where Hafnium tetrachloride is used.
Frequently Asked Questions
Common questions about Hafnium tetrachloride, answered from cross-validated data.
What is HfCl4?
Hafnium tetrachloride is a stable, insulating chemical compound widely utilized as a vital precursor for the synthesis of advanced hafnium-containing materials and thin-film electronics.
What is HfCl4 used for?
What is the band gap of HfCl4?
Is HfCl4 a metal, semiconductor, or insulator?
Is HfCl4 thermodynamically stable?
What is the crystal structure of HfCl4?
What is the density of HfCl4?
How many polymorphs of HfCl4 are known?
What elements does HfCl4 contain?
Where does the data for HfCl4 come from?
How It Compares
As a standalone, highly stable hafnium halide, this compound serves as the primary benchmark for hafnium-based chemical precursors, offering predictable reactivity profiles that are essential for high-precision thin-film deposition processes.
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)
- jarvis — Data from JARVIS (jarvis.nist.gov), NIST. Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020). (LicenseRef-US-Gov-PD)
- 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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