NbNiP
NbNiP is a thermodynamically stable, metallic phosphide compound that serves as a structural member of the skutterudite-related material class.
About NbNiP
NbNiP is a metallic phosphide that exists as a thermodynamically stable phase on the convex hull. Its structural integrity and electronic nature make it an interesting candidate for materials research within the broader family of phosphide-based compounds.
This material is part of a diverse group of skutterudite-related compounds often investigated for their unique electronic and thermal properties. Its stability suggests it is a robust building block for further experimental exploration in solid-state chemistry and energy-related applications.
Key Properties
Cross-validated computational properties for NbNiP, 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.
Cross-Source DFT Agreement
How well independent DFT databases agree on the thermodynamics of NbNiP. 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 NbNiP, 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. |
|---|---|---|---|---|---|
| Pnma (No. 62) | orthorhombic | 0.00 | 0.0000 | -0.791 | — |
| Pnma (No. 62) | orthorhombic | 0.00 | 0.0000 | -7.938 | 7.79 |
| — | — | 0.00 | 0.0001 | -0.929 | — |
| — | — | 0.00 | 0.0506 | -0.879 | — |
| — | — | 0.00 | 0.1286 | -0.801 | — |
| — | — | 0.00 | 0.1286 | -0.801 | — |
| — | — | 3.78 | 0.3693 | -0.560 | — |
| — | — | 0.00 | 0.4297 | -0.500 | — |
| — | — | 0.00 | 0.4681 | -0.461 | — |
| — | — | 0.00 | 0.4693 | -0.460 | — |
| — | — | 0.00 | 0.6611 | -0.268 | — |
| — | — | 0.00 | 0.7718 | -0.157 | — |
Applications
Where NbNiP is used.
Frequently Asked Questions
Common questions about NbNiP, answered from cross-validated data.
What is NbNiP?
NbNiP is a thermodynamically stable, metallic phosphide compound that serves as a structural member of the skutterudite-related material class.
What is NbNiP used for?
What is the band gap of NbNiP?
Is NbNiP a metal, semiconductor, or insulator?
Is NbNiP thermodynamically stable?
What is the crystal structure of NbNiP?
How many polymorphs of NbNiP are known?
What elements does NbNiP contain?
Where does the data for NbNiP come from?
How It Compares
Within the skutterudite thermoelectrics class.
Within the context of its class, NbNiP occupies a distinct position compared to more common binary phosphides like NiP2 or FeP2. While many members of this group are extensively studied for their semiconducting behavior, NbNiP is characterized by its metallic nature, setting it apart from the typical band-gap-engineered materials found in this family.
Related Compounds
Other Skutterudite Thermoelectrics in the database.
Data sources & attribution
- jarvis — Data from JARVIS (jarvis.nist.gov), NIST. Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020). (LicenseRef-US-Gov-PD)
- materials_project — Data from the Materials Project (materialsproject.org). Cite: Jain et al., APL Materials 1, 011002 (2013). (CC-BY-4.0)
- oqmd — Data from the OQMD (oqmd.org). Cite: Saal et al., JOM 65, 1501 (2013); Kirklin et al., npj Comp. Mater. 1, 15010 (2015). (CC-BY-4.0)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
- alexandria — Data from Alexandria. Cite: Schmidt et al., npj Comput. Mater. 10, 200 (2024). (CC-BY-4.0)
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