Ni3Se
Ni3Se is a metallic nickel selenide compound that exists in a metastable state and is frequently studied for its complex structural properties.
About Ni3Se
Ni3Se is a metallic nickel-rich selenide that exhibits distinct electronic characteristics typical of conductive transition metal chalcogenides. Its metallic nature suggests potential utility in specialized electronic or catalytic applications where high charge carrier density is required. Despite its complex structural landscape, the compound is characterized as being thermodynamically above the hull. This indicates that it exists in a metastable state, which makes it a subject of significant interest for researchers investigating phase stability and synthetic pathways in nickel-selenium systems.
Key Properties
Cross-validated computational properties for Ni3Se, 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.
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 Ni3Se, 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. |
|---|---|---|---|---|---|
| P63/mmc (No. 194) | hexagonal | 0.00 | 0.2739 | -12.469 | 8.81 |
| Cmcm (No. 63) | Orthorhombic | — | — | — | 9.07 |
| Pm (No. 6) | Monoclinic | — | — | — | 5.80 |
| Pm (No. 6) | Monoclinic | — | — | — | 7.16 |
| P4/mmm (No. 123) | Tetragonal | — | — | — | 7.91 |
| P2 (No. 3) | Monoclinic | — | — | — | 7.48 |
| P2 (No. 3) | Monoclinic | — | — | — | 7.99 |
| P2 (No. 3) | Monoclinic | — | — | — | 8.21 |
| P21/m (No. 11) | Monoclinic | — | — | — | 4.01 |
| P21/m (No. 11) | Monoclinic | — | — | — | 4.99 |
| P21/m (No. 11) | Monoclinic | — | — | — | 5.02 |
| Pm-3m (No. 221) | — | — | — | — | — |
Applications
Where Ni3Se is used.
Frequently Asked Questions
Common questions about Ni3Se, answered from cross-validated data.
What is Ni3Se?
Ni3Se is a metallic nickel selenide compound that exists in a metastable state and is frequently studied for its complex structural properties.
What is Ni3Se used for?
What is the band gap of Ni3Se?
Is Ni3Se a metal, semiconductor, or insulator?
Is Ni3Se thermodynamically stable?
What is the crystal structure of Ni3Se?
What is the density of Ni3Se?
How many polymorphs of Ni3Se are known?
What elements does Ni3Se contain?
Where does the data for Ni3Se come from?
How It Compares
As a member of the nickel-selenium binary system, Ni3Se represents a specific stoichiometric arrangement within a diverse family of nickel chalcogenides. While many binary nickel selenides are studied for their electrochemical properties, this specific phase is notable for its structural diversity, appearing across multiple databases despite its metastable nature.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- mpaloe — Data from mpaloe.
- jarvis — Data from JARVIS (NIST). Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020).
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