NiSe2
nickel diselenide · verbeekite
Nickel diselenide is a stable, metallic nickel-selenium compound frequently studied for its electrochemical and catalytic potential.
About nickel diselenide
Nickel diselenide is a metallic transition metal dichalcogenide that occupies a stable position on the thermodynamic convex hull. Its structural versatility is evidenced by a high volume of reported experimental configurations, reflecting its significance in materials science research. This compound is primarily investigated for its catalytic and electronic properties. As a metallic material, it serves as a robust candidate for applications requiring efficient charge transport and structural integrity in demanding chemical environments.
Key Properties
Cross-validated computational properties for nickel diselenide, 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 NiSe2. 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 NiSe2, 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. |
|---|---|---|---|---|---|
| Pa-3 (No. 205) | cubic | 0.00 | 0.0000 | -13.855 | 6.58 |
| Pnnm (No. 58) | orthorhombic | 0.00 | 0.0614 | -13.793 | 6.73 |
| P21/m (No. 11) | Monoclinic | — | — | — | 6.01 |
| Cm (No. 8) | Monoclinic | — | — | — | 4.10 |
| Pa-3 (No. 205) | Cubic | — | — | — | 7.05 |
| Cm (No. 8) | Monoclinic | — | — | — | 4.88 |
| C2/m (No. 12) | Monoclinic | — | — | — | 6.11 |
| Pa-3 (No. 205) | Cubic | — | — | — | 6.88 |
| C2/m (No. 12) | Monoclinic | — | — | — | 7.61 |
| Pa-3 (No. 205) | Cubic | — | — | — | 6.99 |
| C2/m (No. 12) | Monoclinic | — | — | — | 8.03 |
| P-1 (No. 2) | Triclinic | — | — | — | 6.69 |
Synthesis Routes
Literature-extracted synthesis procedures targeting NiSe2.
Applications
Where nickel diselenide is used.
Frequently Asked Questions
Common questions about nickel diselenide, answered from cross-validated data.
What is NiSe2?
Nickel diselenide is a stable, metallic nickel-selenium compound frequently studied for its electrochemical and catalytic potential.
What is NiSe2 used for?
What is the band gap of NiSe2?
Is NiSe2 a metal, semiconductor, or insulator?
Is NiSe2 thermodynamically stable?
What is the crystal structure of NiSe2?
What is the density of NiSe2?
How many polymorphs of NiSe2 are known?
How is NiSe2 synthesized?
What elements does NiSe2 contain?
Where does the data for NiSe2 come from?
How It Compares
As a prominent member of the transition metal dichalcogenide family, nickel diselenide is recognized for its inherent thermodynamic stability and metallic nature, which distinguishes it from many semiconducting analogs that require doping to achieve similar conductivity levels.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- mpaloe — Data from mpaloe.
- cod — Data from the Crystallography Open Database. Cite: Grazulis et al., Nucleic Acids Res. 40, D420 (2012).
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