Ni3Se2
heazlewoodite-type nickel selenide · trinickel diselenide
Ni3Se2 is a stable, metallic nickel selenide compound valued for its potential in electrochemical and catalytic applications.
About heazlewoodite-type nickel selenide
Ni3Se2 is a metallic nickel selenide that sits firmly on the thermodynamic convex hull, indicating high structural stability. Its metallic electronic character makes it an interesting candidate for applications requiring efficient charge transport, and it is well-represented in materials databases with numerous reported structures.
This compound is primarily investigated for its catalytic and electrochemical properties. Its ability to maintain a stable phase under various conditions makes it a subject of interest for researchers developing advanced materials for energy conversion and storage technologies.
Key Properties
Cross-validated computational properties for heazlewoodite-type 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.
Reported Structures
Lowest-energy structures reported for Ni3Se2, 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. |
|---|---|---|---|---|---|
| R32 (No. 155) | trigonal | 0.00 | 0.0000 | -13.200 | 7.45 |
| R32 (No. 155) | — | — | — | — | — |
| C2/m (No. 12) | Monoclinic | — | — | — | 7.13 |
| R32 (No. 155) | — | — | — | — | — |
| R32 (No. 155) | — | — | — | — | — |
| C2/m (No. 12) | Monoclinic | — | — | — | 8.31 |
| I4/mmm (No. 139) | Tetragonal | — | — | — | 6.37 |
| P-3m1 (No. 164) | — | — | — | — | — |
| R32 (No. 155) | Trigonal | — | — | — | 7.31 |
| R32 (No. 155) | Trigonal | — | — | — | 7.61 |
| R32 (No. 155) | Trigonal | — | — | — | 7.47 |
| R32 (No. 155) | — | — | — | — | — |
Applications
Where heazlewoodite-type nickel selenide is used.
Frequently Asked Questions
Common questions about heazlewoodite-type nickel selenide, answered from cross-validated data.
What is Ni3Se2?
Ni3Se2 is a stable, metallic nickel selenide compound valued for its potential in electrochemical and catalytic applications.
What is Ni3Se2 used for?
What is the band gap of Ni3Se2?
Is Ni3Se2 a metal, semiconductor, or insulator?
Is Ni3Se2 thermodynamically stable?
What is the crystal structure of Ni3Se2?
What is the density of Ni3Se2?
How many polymorphs of Ni3Se2 are known?
What elements does Ni3Se2 contain?
Where does the data for Ni3Se2 come from?
How It Compares
As a thermodynamically stable metallic phase, Ni3Se2 serves as a foundational example of nickel-rich selenides. Without direct structural siblings in this specific class, it stands as a primary reference point for understanding the behavior of binary nickel-selenium systems in metallic configurations.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- aflow — Data from AFLOW. Cite: Curtarolo et al., Comp. Mater. Sci. 58, 218 (2012).
- mpaloe — Data from mpaloe.
- jarvis — Data from JARVIS (NIST). Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020).
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