HfS2
Hafnium disulfide · Hafnium(IV) sulfide
Hafnium disulfide is a stable, semiconducting material widely studied for its diverse structural configurations and potential use in electronic applications.
About Hafnium disulfide
Hafnium disulfide is a thermodynamically stable inorganic compound that exists on the convex hull, indicating significant structural robustness. As a semiconducting material, it has garnered substantial interest in the scientific community for its potential role in next-generation electronic and optoelectronic devices.
The compound is characterized by a high degree of structural variety, with hundreds of reported configurations across various databases. This structural richness makes it a versatile subject for materials research, particularly in the development of thin-film technologies and semiconductor-based components.
Key Properties
Cross-validated computational properties for Hafnium disulfide, aggregated across 5 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 HfS2. 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 HfS2, 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. |
|---|---|---|---|---|---|
| P-3m1 (No. 164) | trigonal | 1.23 | 0.0000 | -22.213 | 5.80 |
| P-3m1 (No. 164) | trigonal | 1.08 | 0.0000 | -1.705 | — |
| — | — | 0.00 | 0.0018 | -1.770 | — |
| — | — | 1.35 | 0.0021 | -1.769 | — |
| — | — | 1.41 | 0.0039 | -1.768 | — |
| — | — | 0.98 | 0.1008 | -1.671 | — |
| — | — | 0.56 | 0.1216 | -1.650 | — |
| — | — | 0.83 | 0.2135 | -1.558 | — |
| — | — | 1.12 | 0.2149 | -1.557 | — |
| — | — | 1.10 | 0.2149 | -1.557 | — |
| — | — | 0.42 | 0.2179 | -1.554 | — |
| — | — | 0.76 | 0.2185 | -1.553 | — |
Applications
Where Hafnium disulfide is used.
Frequently Asked Questions
Common questions about Hafnium disulfide, answered from cross-validated data.
What is HfS2?
Hafnium disulfide is a stable, semiconducting material widely studied for its diverse structural configurations and potential use in electronic applications.
What is HfS2 used for?
What is the band gap of HfS2?
Is HfS2 a metal, semiconductor, or insulator?
Is HfS2 thermodynamically stable?
What is the crystal structure of HfS2?
What is the density of HfS2?
How many polymorphs of HfS2 are known?
What elements does HfS2 contain?
Where does the data for HfS2 come from?
How It Compares
As a prominent member of the transition metal dichalcogenide family, hafnium disulfide is distinguished by its excellent thermodynamic stability and reliable semiconducting behavior, which positions it as a foundational material for exploring electronic properties in layered systems.
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)
- jarvis — Data from JARVIS (jarvis.nist.gov), NIST. Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020). (LicenseRef-US-Gov-PD)
- 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)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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