HfS
Hafnium monosulfide is a binary inorganic compound composed of hafnium and sulfur. It is primarily studied in materials science research for its potential electronic and structural properties in thin-film applications.
HfS
Overview
Key Properties
Cross-validated computational properties for HfS, 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.
Metallic / not reported
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.
0.000 eV/atom
Best (lowest) across sources
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.
On hull (stable)
3 DFT sources
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
372
4 databases, 38 space groups
Crystallography
Reported Structures
Lowest-energy structures reported for HfS, 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-6m2 (No. 187) | hexagonal | 0.00 | 0.0000 | -28.284 | 10.27 |
| C2/m (No. 12) | Monoclinic | — | — | — | 7.88 |
| P-1 (No. 2) | Triclinic | — | — | — | 10.61 |
| P21/c (No. 14) | Monoclinic | — | — | — | 12.30 |
| Pnma (No. 62) | Orthorhombic | — | — | — | 8.37 |
| Pnma (No. 62) | Orthorhombic | — | — | — | 10.29 |
| P-1 (No. 2) | Triclinic | — | — | — | 9.05 |
| P21/m (No. 11) | Monoclinic | — | — | — | 10.99 |
| C2/m (No. 12) | Monoclinic | — | — | — | 10.13 |
| P-1 (No. 2) | Triclinic | — | — | — | 11.73 |
| Cmcm (No. 63) | Orthorhombic | — | — | — | 8.47 |
| C2/m (No. 12) | Monoclinic | — | — | — | 10.24 |
Uses
Applications
Where HfS is used.
Materials science researchSemiconductor development studies
Reference
Frequently Asked Questions
Common questions about HfS, answered from cross-validated data.
What is HfS?
Hafnium monosulfide is a binary inorganic compound composed of hafnium and sulfur. It is primarily studied in materials science research for its potential electronic and structural properties in thin-film applications.
More questions
What is HfS used for?
HfS is used in materials science research and semiconductor development studies.
What is the band gap of HfS?
HfS is computed to be metallic (no band gap) in the reported DFT structures.
Is HfS a metal, semiconductor, or insulator?
Computed band structures report no gap, so it is metallic.
Is HfS thermodynamically stable?
Yes — HfS sits on the convex hull (energy above hull 0 eV/atom), i.e. on hull (stable).
What is the crystal structure of HfS?
The lowest-energy reported polymorph of HfS is hexagonal symmetry, space group P-6m2 (No. 187).
What is the density of HfS?
The computed density of the ground-state structure of HfS is 10.27 g/cm³.
How many polymorphs of HfS are known?
372 structures of HfS are reported across 4 databases, spanning 38 distinct space groups.
What elements does HfS contain?
HfS contains Hf and S (2 elements).
Where does the data for HfS come from?
HfS data is cross-referenced from materials_project, mpaloe.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- mpaloe — Data from mpaloe.
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