HfSe3
Hafnium triselenide
Hafnium triselenide is a transition metal trichalcogenide that exhibits a layered crystal structure. It is primarily studied for its potential in advanced electronics and optoelectronic devices due to its unique electronic properties.
HfSe
Overview
Key Properties
Cross-validated computational properties for HfSe3, 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.
0.32 eV
Range across DFT structures
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.
0.004 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.
Near hull (likely stable)
3 DFT sources
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
98
4 databases, 21 space groups
Crystallography
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 | 0.32 | 0.0041 | -23.191 | 7.09 |
| Pna21 (No. 33) | — | — | — | — | — |
| P21/m (No. 11) | — | — | — | — | — |
| P21/m (No. 11) | — | — | — | — | — |
| P1 (No. 1) | Triclinic | — | — | — | 5.68 |
| C2 (No. 5) | Monoclinic | — | — | — | 6.30 |
| C2 (No. 5) | Monoclinic | — | — | — | 6.24 |
| P21/m (No. 11) | Monoclinic | — | — | — | 9.14 |
| P-1 (No. 2) | Triclinic | — | — | — | 6.68 |
| P-1 (No. 2) | Triclinic | — | — | — | 7.55 |
| Ama2 (No. 40) | Orthorhombic | — | — | — | 5.25 |
| Ama2 (No. 40) | Orthorhombic | — | — | — | 4.66 |
Uses
Applications
Where HfSe3 is used.
Field-effect transistorsPhotodetectorsSemiconductor researchFlexible electronics
Reference
Frequently Asked Questions
Common questions about HfSe3, answered from cross-validated data.
What is HfSe3?
Hafnium triselenide is a transition metal trichalcogenide that exhibits a layered crystal structure. It is primarily studied for its potential in advanced electronics and optoelectronic devices due to its unique electronic properties.
More questions
What is HfSe3 used for?
HfSe3 is used in field-effect transistors, photodetectors, semiconductor research, and flexible electronics.
What is the band gap of HfSe3?
HfSe3 has a DFT-computed band gap of 0.32 eV across 98 reported structures.
Is HfSe3 a metal, semiconductor, or insulator?
With a band gap up to 0.32 eV it is a semiconductor.
Is HfSe3 thermodynamically stable?
HfSe3 has a lowest energy above hull of 0.004 eV/atom (near hull (likely stable)).
What is the crystal structure of HfSe3?
The lowest-energy reported polymorph of HfSe3 is monoclinic symmetry, space group P21/m (No. 11).
What is the density of HfSe3?
The computed density of the ground-state structure of HfSe3 is 7.09 g/cm³.
How many polymorphs of HfSe3 are known?
98 structures of HfSe3 are reported across 4 databases, spanning 21 distinct space groups.
What elements does HfSe3 contain?
HfSe3 contains Hf and Se (2 elements).
Where does the data for HfSe3 come from?
HfSe3 data is cross-referenced from materials_project, nomad, jarvis, mpaloe.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- nomad — Data from NOMAD. Cite: Draxl & Scheffler, J. Phys. Mater. 2, 036001 (2019).
- jarvis — Data from JARVIS (NIST). Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020).
- mpaloe — Data from mpaloe.
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