NbP
niobium monophosphide · NbP
Niobium monophosphide is a stable, semiconducting binary compound of niobium and phosphorus that is widely recognized in materials research.
About niobium monophosphide
Niobium monophosphide is a thermodynamically stable binary compound that sits firmly on the convex hull, indicating robust structural integrity. As a semiconducting material, it has garnered significant interest for its unique electronic characteristics and potential for advanced technological integration. Its structural properties are well-documented, with extensive reporting across multiple research databases. This depth of data underscores its importance as a foundational material in the study of transition metal phosphides. Its role in modern materials science continues to expand as researchers investigate its potential for specialized electronic and quantum applications.
Key Properties
Cross-validated computational properties for niobium monophosphide, 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 NbP. 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 NbP, 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. |
|---|---|---|---|---|---|
| I41md (No. 109) | tetragonal | 0.00 | 0.0000 | -0.982 | — |
| I41md (No. 109) | tetragonal | 0.00 | 0.0000 | -8.747 | 6.39 |
| — | — | 0.00 | 0.0000 | -1.117 | — |
| — | — | 0.00 | 0.0118 | -1.105 | — |
| — | — | 0.00 | 0.1392 | -0.977 | — |
| — | — | 0.00 | 0.2370 | -0.880 | — |
| — | — | 0.00 | 0.3644 | -0.752 | — |
| — | — | 0.00 | 0.3648 | -0.752 | — |
| Pm-3m (No. 221) | cubic | 0.00 | 0.3741 | -0.607 | — |
| — | — | 0.00 | 0.4037 | -0.713 | — |
| — | — | 0.00 | 0.4038 | -0.713 | — |
| — | — | 0.00 | 0.5803 | -0.536 | — |
Applications
Where niobium monophosphide is used.
Frequently Asked Questions
Common questions about niobium monophosphide, answered from cross-validated data.
What is NbP?
Niobium monophosphide is a stable, semiconducting binary compound of niobium and phosphorus that is widely recognized in materials research.
What is NbP used for?
What is the band gap of NbP?
Is NbP a metal, semiconductor, or insulator?
Is NbP thermodynamically stable?
What is the crystal structure of NbP?
How many polymorphs of NbP are known?
What elements does NbP contain?
Where does the data for NbP come from?
How It Compares
As a standalone entry in this specific classification context, niobium monophosphide serves as a primary reference point for transition metal phosphides. Its stability and well-characterized semiconducting nature make it a benchmark for evaluating the electronic behaviors of similar binary compounds in the field.
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.
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