HfSO
HfSO is a semiconducting hafnium oxysulfide that is considered a promising candidate for synthesis due to its favorable thermodynamic stability.
About HfSO
HfSO is an inorganic compound composed of hafnium, sulfur, and oxygen. As a semiconducting material, it occupies a unique position in the landscape of chalcogenide-oxide hybrids, offering distinct electronic properties that differentiate it from pure oxides or sulfides.
Its status as a near-hull material suggests that it is thermodynamically accessible and likely synthesizable under appropriate laboratory conditions. With multiple reported crystal structures, it serves as a valuable candidate for researchers investigating novel functional materials with tunable electronic characteristics.
Key Properties
Cross-validated computational properties for HfSO, 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 HfSO. 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 HfSO, 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. |
|---|---|---|---|---|---|
| P213 (No. 198) | cubic | 2.87 | 0.0000 | -2.771 | — |
| P213 (No. 198) | cubic | 2.87 | 0.0072 | -9.306 | 8.30 |
| — | — | 2.99 | 0.0084 | -2.801 | — |
| P4/nmm (No. 129) | tetragonal | 1.07 | 0.0608 | -9.252 | 9.24 |
| — | — | 1.14 | 0.0610 | -2.748 | — |
| — | — | 0.00 | 0.4526 | -2.357 | — |
| P21/m (No. 11) | monoclinic | — | — | — | 8.87 |
| C2/m (No. 12) | monoclinic | — | — | — | 7.06 |
| P4/nmm (No. 129) | tetragonal | — | — | — | 11.98 |
Applications
Where HfSO is used.
Frequently Asked Questions
Common questions about HfSO, answered from cross-validated data.
What is HfSO?
HfSO is a semiconducting hafnium oxysulfide that is considered a promising candidate for synthesis due to its favorable thermodynamic stability.
What is HfSO used for?
What is the band gap of HfSO?
Is HfSO a metal, semiconductor, or insulator?
Is HfSO thermodynamically stable?
What is the crystal structure of HfSO?
How many polymorphs of HfSO are known?
What elements does HfSO contain?
Where does the data for HfSO come from?
How It Compares
As a relatively rare hafnium-based oxysulfide, HfSO represents a niche area of materials exploration. Unlike more common binary hafnium oxides or sulfides, this compound integrates multiple anions to achieve its semiconducting character, positioning it as a specialized subject for structural and electronic studies within the broader family of hafnium-based compounds.
Data sources & attribution
- 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)
- 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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