HfS3
Hafnium trisulfide is a stable semiconducting material used primarily in materials science research for its unique electronic and structural characteristics.
About HfS3
Hafnium trisulfide is a semiconducting transition metal trichalcogenide that occupies a stable position on the thermodynamic convex hull. Its structural framework allows for unique electronic behavior, making it a subject of significant interest for researchers investigating low-dimensional materials.
Due to its high structural diversity and stability, this compound serves as a critical candidate for exploring anisotropic electronic properties. It is primarily utilized in experimental research settings to understand the fundamental physics of semiconducting chalcogenides.
Key Properties
Cross-validated computational properties for HfS3, aggregated across 4 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 HfS3. 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 HfS3, 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. |
|---|---|---|---|---|---|
| — | — | 1.22 | 0.0000 | -1.412 | — |
| P21/m (No. 11) | monoclinic | 1.18 | 0.0000 | -1.324 | — |
| P21/m (No. 11) | monoclinic | 1.12 | 0.0000 | -18.687 | 5.43 |
| P1 (No. 1) | triclinic | 1.09 | 0.3223 | -1.002 | — |
| — | — | 0.00 | 0.6138 | -0.798 | — |
| — | — | 0.00 | 0.8917 | -0.521 | — |
| — | — | 0.00 | 0.9434 | -0.469 | — |
| — | — | 0.00 | 1.2143 | -0.198 | — |
| P1 (No. 1) | triclinic | — | — | — | 7.12 |
| Cm (No. 8) | monoclinic | — | — | — | 5.07 |
| P1 (No. 1) | triclinic | — | — | — | 4.91 |
| P1 (No. 1) | triclinic | — | — | — | 4.60 |
Applications
Where HfS3 is used.
Frequently Asked Questions
Common questions about HfS3, answered from cross-validated data.
What is HfS3?
Hafnium trisulfide is a stable semiconducting material used primarily in materials science research for its unique electronic and structural characteristics.
What is HfS3 used for?
What is the band gap of HfS3?
Is HfS3 a metal, semiconductor, or insulator?
Is HfS3 thermodynamically stable?
What is the crystal structure of HfS3?
How many polymorphs of HfS3 are known?
What elements does HfS3 contain?
Where does the data for HfS3 come from?
How It Compares
As a member of the transition metal trichalcogenide family, HfS3 stands out for its thermodynamic stability, which facilitates reliable synthesis and characterization compared to less stable or metastable counterparts in the broader class of metal sulfides.
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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