Ni1Sc2Zn1
Ni1Sc2Zn1 is a metastable ternary intermetallic compound featuring semimetallic electronic properties.
About Ni1Sc2Zn1
Ni1Sc2Zn1 is a ternary intermetallic compound composed of nickel, scandium, and zinc. Its electronic structure exhibits a semimetallic character, placing it in a regime where the density of states near the Fermi level is minimal, characteristic of near-zero-gap materials.
As a material that sits above the thermodynamic hull, Ni1Sc2Zn1 is considered a metastable phase. Despite its thermodynamic instability under standard conditions, it has been identified in numerous structural configurations, highlighting the complex phase space accessible to this elemental combination.
Key Properties
Cross-validated computational properties for Ni1Sc2Zn1, aggregated across 2 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 Ni1Sc2Zn1, 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. |
|---|---|---|---|---|---|
| Immm (No. 71) | orthorhombic | 0.06 | 2.5158 | -2.855 | 0.30 |
| P4/mmm (No. 123) | — | — | — | — | — |
| P4mm (No. 99) | — | — | — | — | — |
| Immm (No. 71) | — | — | — | — | — |
| Pmmm (No. 47) | — | — | — | — | — |
| I-4m2 (No. 119) | — | — | — | — | — |
| Fm-3m (No. 225) | — | — | — | — | — |
| P4/mmm (No. 123) | — | — | — | — | — |
| P4mm (No. 99) | — | — | — | — | — |
| Imm2 (No. 44) | — | — | — | — | — |
| P4/mmm (No. 123) | — | — | — | — | — |
| R-3m (No. 166) | — | — | — | — | — |
Frequently Asked Questions
Common questions about Ni1Sc2Zn1, answered from cross-validated data.
What is Ni1Sc2Zn1?
Ni1Sc2Zn1 is a metastable ternary intermetallic compound featuring semimetallic electronic properties.
What is the band gap of Ni1Sc2Zn1?
Is Ni1Sc2Zn1 a metal, semiconductor, or insulator?
Is Ni1Sc2Zn1 thermodynamically stable?
What is the crystal structure of Ni1Sc2Zn1?
What is the density of Ni1Sc2Zn1?
How many polymorphs of Ni1Sc2Zn1 are known?
What elements does Ni1Sc2Zn1 contain?
Where does the data for Ni1Sc2Zn1 come from?
How It Compares
As a unique ternary phase, Ni1Sc2Zn1 represents a specific point in the nickel-scandium-zinc system. Without direct structural siblings in this class, it serves as a primary example of how metastable intermetallic compounds can manifest in diverse structural arrangements despite lacking a clear ground-state stability.
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).
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