NiSb
Breithauptite · Nickel antimonide
NiSb is a stable, metallic nickel antimonide often studied for its structural properties and potential in thermoelectric research.
About Breithauptite
NiSb is a thermodynamically stable intermetallic compound that resides on the convex hull, indicating high structural integrity. As a member of the skutterudite-related family, it exhibits metallic electronic behavior, which is a defining characteristic for its potential role in thermal and electrical transport applications.
This material is highly regarded in solid-state physics due to its well-documented structural landscape. Its stability and metallic nature make it a significant subject for researchers investigating the fundamental mechanisms of thermoelectric energy conversion and electron-phonon interactions.
Key Properties
Cross-validated computational properties for Breithauptite, 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.
Cross-Source DFT Agreement
How well independent DFT databases agree on the thermodynamics of NiSb. 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 NiSb, 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 | 0.0000 | -19.098 | 8.76 |
| P21/c (No. 14) | Monoclinic | — | — | — | 6.23 |
| P6mm (No. 183) | Hexagonal | — | — | — | 7.30 |
| P6mm (No. 183) | Hexagonal | — | — | — | 7.29 |
| P6mm (No. 183) | Hexagonal | — | — | — | 7.31 |
| P1 (No. 1) | Triclinic | — | — | — | 6.37 |
| P1 (No. 1) | Triclinic | — | — | — | 7.95 |
| P1 (No. 1) | Triclinic | — | — | — | 6.79 |
| No. 0 | unknown | — | — | — | 2.38 |
| No. 0 | unknown | — | — | — | 2.63 |
| P-1 (No. 2) | Triclinic | — | — | — | 7.17 |
| P21/m (No. 11) | Monoclinic | — | — | — | 8.07 |
Applications
Where Breithauptite is used.
Frequently Asked Questions
Common questions about Breithauptite, answered from cross-validated data.
What is NiSb?
NiSb is a stable, metallic nickel antimonide often studied for its structural properties and potential in thermoelectric research.
What is NiSb used for?
What is the band gap of NiSb?
Is NiSb a metal, semiconductor, or insulator?
Is NiSb thermodynamically stable?
What is the crystal structure of NiSb?
What is the density of NiSb?
How many polymorphs of NiSb are known?
What elements does NiSb contain?
Where does the data for NiSb come from?
How It Compares
Within the skutterudite thermoelectrics class.
Within the broader family of pnictide-based materials, NiSb stands out for its robust thermodynamic stability compared to more complex or metastable phases like FeP2 or NiP2. While many skutterudite-related compounds are engineered for specific semiconducting properties, NiSb is distinguished by its inherently metallic character, positioning it as a unique metallic reference point among the diverse structural variations found in the Ni-P and Fe-P systems.
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).
- 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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