Ni3Sb
Ni3Sb is a metastable, metallic intermetallic compound often studied within the context of skutterudite-related materials science.
About Ni3Sb
Ni3Sb is a metallic intermetallic compound that belongs to the broader family of skutterudite-related materials. Its electronic structure is characterized by a lack of a band gap, identifying it as a metallic conductor rather than a semiconductor.
Despite its metastable nature, the compound is a subject of significant structural interest, as evidenced by its presence across multiple crystallographic databases. It serves as a key reference point for researchers investigating the phase stability and structural diversity of nickel-antimonide systems.
Key Properties
Cross-validated computational properties for Ni3Sb, aggregated across 6 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 Ni3Sb. 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 Ni3Sb, 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. |
|---|---|---|---|---|---|
| Pmmn (No. 59) | orthorhombic | 0.00 | 0.0314 | -15.509 | 9.88 |
| Pm-3m (No. 221) | cubic | 0.00 | 0.0449 | -15.495 | 9.83 |
| P63/mmc (No. 194) | hexagonal | 0.00 | 0.0474 | -15.493 | 9.86 |
| Fm-3m (No. 225) | cubic | 0.00 | 0.0697 | -15.470 | 9.81 |
| Pm-3m (No. 221) | — | — | — | — | — |
| P63/mmc (No. 194) | Hexagonal | — | — | — | 9.64 |
| Pm-3m (No. 221) | — | — | — | — | — |
| Fm-3m (No. 225) | Cubic | — | — | — | 9.54 |
| P63/mmc (No. 194) | — | — | — | — | — |
| Fm-3m (No. 225) | — | — | — | — | — |
| Pmmn (No. 59) | — | — | — | — | — |
| Pmmm (No. 47) | — | — | — | — | — |
Applications
Where Ni3Sb is used.
Frequently Asked Questions
Common questions about Ni3Sb, answered from cross-validated data.
What is Ni3Sb?
Ni3Sb is a metastable, metallic intermetallic compound often studied within the context of skutterudite-related materials science.
What is Ni3Sb used for?
What is the band gap of Ni3Sb?
Is Ni3Sb a metal, semiconductor, or insulator?
Is Ni3Sb thermodynamically stable?
What is the crystal structure of Ni3Sb?
What is the density of Ni3Sb?
How many polymorphs of Ni3Sb are known?
What elements does Ni3Sb contain?
Where does the data for Ni3Sb come from?
How It Compares
Within the skutterudite thermoelectrics class.
Unlike the more common phosphide-based skutterudites such as FeP2 or NiP2, which often exhibit distinct semiconducting behavior, Ni3Sb is strictly metallic. While many of its siblings like CoP2 are heavily studied for their potential in high-efficiency thermal energy conversion, Ni3Sb serves as a structural outlier that highlights the complex phase landscape within the nickel-pnictide class.
Related Compounds
Other Skutterudite Thermoelectrics in the database.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- jarvis — Data from JARVIS (NIST). Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020).
- mpaloe — Data from mpaloe.
- nomad — Data from NOMAD. Cite: Draxl & Scheffler, J. Phys. Mater. 2, 036001 (2019).
- cod — Data from the Crystallography Open Database. Cite: Grazulis et al., Nucleic Acids Res. 40, D420 (2012).
- omat24 — Data from OMat24 (Meta FAIR). Cite: Barroso-Luque et al., arXiv 2410.12771 (2024).
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