ZrSe3
ZrSe3 is a stable semiconducting transition metal trichalcogenide frequently studied for its potential in next-generation electronic devices.
About ZrSe3
ZrSe3 is a transition metal trichalcogenide that exists as a thermodynamically stable phase on the convex hull. Its semiconducting nature makes it a subject of significant interest for researchers investigating low-dimensional materials and potential electronic components.
Due to its high data richness and structural variety, this compound serves as a foundational material for studying chalcogenide chemistry. It is primarily utilized in experimental settings to explore the behavior of layered semiconductors in thin-film and nanoscale applications.
Key Properties
Cross-validated computational properties for ZrSe3, 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 ZrSe3. 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 ZrSe3, 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. |
|---|---|---|---|---|---|
| — | — | 0.40 | 0.0000 | -1.053 | — |
| P21/m (No. 11) | monoclinic | 0.40 | 0.0000 | -17.658 | 5.46 |
| P21/m (No. 11) | monoclinic | 0.30 | 0.0000 | -1.104 | — |
| — | — | 0.00 | 0.4966 | -0.557 | — |
| — | — | 0.00 | 0.7248 | -0.329 | — |
| — | — | 0.00 | 0.7434 | -0.310 | — |
| — | — | 0.00 | 0.9574 | -0.096 | — |
| P1 (No. 1) | triclinic | — | — | — | 6.39 |
| P1 (No. 1) | triclinic | — | — | — | 5.15 |
| Cm (No. 8) | monoclinic | — | — | — | 5.01 |
| P1 (No. 1) | triclinic | — | — | — | 6.39 |
| P1 (No. 1) | triclinic | — | — | — | 8.37 |
Applications
Where ZrSe3 is used.
Frequently Asked Questions
Common questions about ZrSe3, answered from cross-validated data.
What is ZrSe3?
ZrSe3 is a stable semiconducting transition metal trichalcogenide frequently studied for its potential in next-generation electronic devices.
What is ZrSe3 used for?
What is the band gap of ZrSe3?
Is ZrSe3 a metal, semiconductor, or insulator?
Is ZrSe3 thermodynamically stable?
What is the crystal structure of ZrSe3?
What is the density of ZrSe3?
How many polymorphs of ZrSe3 are known?
What elements does ZrSe3 contain?
Where does the data for ZrSe3 come from?
How It Compares
As a prominent transition metal trichalcogenide, ZrSe3 represents a stable and well-characterized member of its class, serving as a benchmark for understanding the electronic and structural trends inherent to group four chalcogenides.
Data sources & attribution
- 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)
- 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)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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