HfSe3
HfSe3 is a semiconducting hafnium selenide compound that is considered a promising candidate for experimental synthesis due to its favorable thermodynamic stability.
About HfSe3
Hafnium triselenide is a semiconducting compound composed of hafnium and selenium. Its electronic character makes it an intriguing candidate for research in thin-film electronics and next-generation device architectures. The material is recognized as being near-hull stable, suggesting it is a viable target for experimental synthesis and structural characterization. With a significant number of reported structures across various databases, it represents a well-documented subject for materials science investigations. Its structural versatility allows for diverse configurations that are essential for understanding its potential in advanced technological applications.
Key Properties
Cross-validated computational properties for HfSe3, 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 HfSe3. 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 HfSe3, 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. |
|---|---|---|---|---|---|
| P21/m (No. 11) | monoclinic | 0.20 | 0.0003 | -1.045 | — |
| P21/m (No. 11) | monoclinic | 0.35 | 0.0004 | -1.045 | — |
| P21/m (No. 11) | monoclinic | 0.32 | 0.0041 | -23.191 | 7.09 |
| — | — | 0.27 | 0.0063 | -1.012 | — |
| P1 (No. 1) | triclinic | 0.06 | 0.2052 | -0.840 | — |
| — | — | 0.00 | 0.7834 | -0.235 | — |
| — | — | 0.00 | 0.8090 | -0.209 | — |
| — | — | 0.00 | 1.0731 | 0.055 | — |
| P-1 (No. 2) | triclinic | — | — | — | 6.49 |
| P-1 (No. 2) | triclinic | — | — | — | 6.60 |
| P-1 (No. 2) | triclinic | — | — | — | 4.74 |
| P-1 (No. 2) | triclinic | — | — | — | 7.67 |
Applications
Where HfSe3 is used.
Frequently Asked Questions
Common questions about HfSe3, answered from cross-validated data.
What is HfSe3?
HfSe3 is a semiconducting hafnium selenide compound that is considered a promising candidate for experimental synthesis due to its favorable thermodynamic stability.
What is HfSe3 used for?
What is the band gap of HfSe3?
Is HfSe3 a metal, semiconductor, or insulator?
Is HfSe3 thermodynamically stable?
What is the crystal structure of HfSe3?
How many polymorphs of HfSe3 are known?
What elements does HfSe3 contain?
Where does the data for HfSe3 come from?
How It Compares
As a distinct member of the hafnium-selenium system, HfSe3 occupies a unique position due to its specific stoichiometry and semiconducting nature. It serves as a fundamental example of how transition metal trichalcogenides can be stabilized, providing a baseline for exploring the electronic properties of similar group four chalcogenides.
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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