NiSe
Nickel selenide · Nickel(II) selenide
Nickel selenide is a crystalline inorganic compound composed of nickel and selenium. It is primarily researched for its potential as a catalyst in electrochemical processes and as a component in advanced energy storage devices.
NiSe
Overview
Key Properties
Cross-validated computational properties for Nickel selenide, 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.
Metallic / not reported
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.
0.000 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.
On hull (stable)
2 DFT sources
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
167
4 databases, 26 space groups
Validation
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.
1.00 / 1.00
Trust tier: medium
Hull SpreadDifference between the highest and lowest energy-above-hull values reported by comparable sources. Smaller spread means less thermodynamic disagreement.
0.000 eV
EAH spread across sources
Sources ComparedNumber and names of computational sources with comparable entries for this formula.
2
jarvis, materials_project
Space Group ConsensusWhether independent sources predict the same crystal symmetry for the lowest-energy structure.
All match
Crystallography
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 |
| P63/mmc (No. 194) | hexagonal | 0.00 | 0.0738 | -13.402 | 7.52 |
| P4/nmm (No. 129) | tetragonal | 0.00 | 0.0925 | -13.383 | 6.29 |
| Pm (No. 6) | Monoclinic | — | — | — | 6.53 |
| No. 0 | unknown | — | — | — | 3.00 |
| No. 0 | unknown | — | — | — | 1.95 |
| No. 0 | unknown | — | — | — | 1.08 |
| Pm (No. 6) | Monoclinic | — | — | — | 5.49 |
| Pm (No. 6) | Monoclinic | — | — | — | 6.63 |
| Pm (No. 6) | Monoclinic | — | — | — | 6.33 |
| C2/m (No. 12) | Monoclinic | — | — | — | 9.98 |
| Cmcm (No. 63) | Orthorhombic | — | — | — | 5.98 |
Synthesis
Synthesis Routes
Literature-extracted synthesis procedures targeting NiSe.
Sol-Gel
Procedure available · ceder_solid_state
Sol-Gel
Procedure available · ceder_solid_state
Uses
Applications
Where Nickel selenide is used.
ElectrocatalysisSupercapacitorsSolar cellsBattery electrodes
Reference
Frequently Asked Questions
Common questions about Nickel selenide, answered from cross-validated data.
What is NiSe?
Nickel selenide is a crystalline inorganic compound composed of nickel and selenium. It is primarily researched for its potential as a catalyst in electrochemical processes and as a component in advanced energy storage devices.
More questions
What is NiSe used for?
Nickel selenide (NiSe) is used in electrocatalysis, supercapacitors, solar cells, and battery electrodes.
What is the band gap of NiSe?
Nickel selenide (NiSe) is computed to be metallic (no band gap) in the reported DFT structures.
Is NiSe a metal, semiconductor, or insulator?
Computed band structures report no gap, so it is metallic.
Is NiSe thermodynamically stable?
Yes — Nickel selenide (NiSe) sits on the convex hull (energy above hull 0 eV/atom), i.e. on hull (stable).
What is the crystal structure of NiSe?
The lowest-energy reported polymorph of Nickel selenide (NiSe) is trigonal symmetry, space group R3m (No. 160).
What is the density of NiSe?
The computed density of the ground-state structure of Nickel selenide (NiSe) is 7.24 g/cm³.
How many polymorphs of NiSe are known?
167 structures of NiSe are reported across 4 databases, spanning 26 distinct space groups.
How is NiSe synthesized?
Literature-reported routes for NiSe include sol-gel (2 procedures documented).
What elements does NiSe contain?
Nickel selenide (NiSe) contains Ni and Se (2 elements).
Where does the data for NiSe come from?
NiSe data is cross-referenced from materials_project, mpaloe, cod.
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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