NiSe
nickel selenide · nickel(II) selenide
Nickel selenide is a stable, metallic binary compound of nickel and selenium that is widely studied for its structural diversity and conductive properties.
About nickel selenide
Nickel selenide is a metallic compound composed of nickel and selenium. Its position on the convex hull indicates that it is a thermodynamically stable phase, making it a robust subject for structural and electronic investigations. The material has been extensively documented across numerous databases, reflecting its significance in the study of transition metal chalcogenides.
Due to its metallic nature, this compound is of particular interest for applications requiring efficient charge transport. Its structural versatility is evidenced by the large number of reported configurations, which allow researchers to explore how different atomic arrangements influence its overall performance in various chemical and physical environments.
Key Properties
Cross-validated computational properties for nickel selenide, 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 NiSe. 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 NiSe, 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. |
|---|---|---|---|---|---|
| R3m (No. 160) | trigonal | 0.00 | 0.0000 | -13.476 | 7.24 |
| — | — | 0.00 | 0.0019 | -0.298 | — |
| R3m (No. 160) | trigonal | 0.00 | 0.0105 | -0.288 | — |
| — | — | 0.00 | 0.0458 | -0.254 | — |
| — | — | 0.00 | 0.0462 | -0.253 | — |
| P63/mmc (No. 194) | hexagonal | 0.00 | 0.0559 | -0.243 | — |
| P63/mmc (No. 194) | hexagonal | 0.00 | 0.0559 | -0.243 | — |
| — | — | 0.00 | 0.0621 | -0.237 | — |
| — | — | 0.00 | 0.0689 | -0.231 | — |
| P63/mmc (No. 194) | hexagonal | 0.00 | 0.0738 | -13.402 | 7.52 |
| P4/nmm (No. 129) | tetragonal | 0.00 | 0.0796 | -0.219 | — |
| — | — | 0.00 | 0.0851 | -0.215 | — |
Applications
Where nickel selenide is used.
Frequently Asked Questions
Common questions about nickel selenide, answered from cross-validated data.
What is NiSe?
Nickel selenide is a stable, metallic binary compound of nickel and selenium that is widely studied for its structural diversity and conductive properties.
What is NiSe used for?
What is the band gap of NiSe?
Is NiSe a metal, semiconductor, or insulator?
Is NiSe thermodynamically stable?
What is the crystal structure of NiSe?
How many polymorphs of NiSe are known?
What elements does NiSe contain?
Where does the data for NiSe come from?
How It Compares
As a stable metallic chalcogenide, nickel selenide serves as a foundational reference point for the broader class of transition metal selenides. It represents a well-characterized benchmark for examining the interplay between metallic bonding and structural stability in binary nickel-based systems.
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)
- 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)
- jarvis — Data from JARVIS (jarvis.nist.gov), NIST. Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020). (LicenseRef-US-Gov-PD)
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