HfSe2
Hafnium diselenide · Hafnium selenide
Hafnium diselenide is a stable, layered semiconducting material widely studied for its role in future electronic and optoelectronic technologies.
About Hafnium diselenide
Hafnium diselenide is a layered transition metal dichalcogenide characterized by its semiconducting electronic structure. As a thermodynamically stable material residing on the convex hull, it offers a robust platform for investigating low-dimensional physics and potential integration into next-generation electronic devices.
Its structural versatility is highlighted by its extensive presence across multiple materials databases, reflecting significant interest from the scientific community. This compound serves as a critical subject for exploring thin-film technologies and semiconductor applications where stability and tunable electronic properties are essential.
Key Properties
Cross-validated computational properties for Hafnium diselenide, 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 HfSe2. 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 HfSe2, 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 | 0.55 | 0.0000 | -26.156 | 7.09 |
| P-3m1 (No. 164) | trigonal | 0.47 | 0.0000 | -1.393 | — |
| — | — | 0.42 | 0.0006 | -1.347 | — |
| — | — | 0.59 | 0.0009 | -1.346 | — |
| P-3m1 (No. 164) | trigonal | 0.53 | 0.0104 | -1.383 | — |
| — | — | 0.81 | 0.1480 | -1.199 | — |
| — | — | 0.96 | 0.1685 | -1.179 | — |
| — | — | 0.27 | 0.1719 | -1.175 | — |
| — | — | 0.27 | 0.1719 | -1.175 | — |
| — | — | 0.00 | 0.1723 | -1.175 | — |
| — | — | 0.34 | 0.1727 | -1.175 | — |
| — | — | 0.28 | 0.3209 | -1.026 | — |
Applications
Where Hafnium diselenide is used.
Frequently Asked Questions
Common questions about Hafnium diselenide, answered from cross-validated data.
What is HfSe2?
Hafnium diselenide is a stable, layered semiconducting material widely studied for its role in future electronic and optoelectronic technologies.
What is HfSe2 used for?
What is the band gap of HfSe2?
Is HfSe2 a metal, semiconductor, or insulator?
Is HfSe2 thermodynamically stable?
What is the crystal structure of HfSe2?
What is the density of HfSe2?
How many polymorphs of HfSe2 are known?
What elements does HfSe2 contain?
Where does the data for HfSe2 come from?
How It Compares
As a prominent member of the transition metal dichalcogenide family, hafnium diselenide is recognized for its structural integrity and reliable semiconducting behavior, positioning it as a foundational material for researchers exploring the next generation of high-performance electronic components.
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.
Analyze HfSe2 in the Lattice Graph platform
Polymorph comparison, confidence scoring, supply-chain risk, and patent monitoring — across 85 source databases.
Explore the Platform →