HfNb
HfNb is a metallic binary compound consisting of hafnium and niobium that is often identified in structural studies as a metastable phase.
About HfNb
HfNb is a binary metallic compound formed from the transition metals hafnium and niobium. As a metallic system, it exhibits characteristic electron delocalization typical of transition metal alloys, reflecting the combined properties of its constituent elements.
While this compound appears in numerous structural reports across various databases, it is classified as being above the thermodynamic hull. This suggests it may be metastable or difficult to synthesize in a pure, stable bulk phase under standard conditions.
Key Properties
Cross-validated computational properties for HfNb, aggregated across 7 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 HfNb. 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 HfNb, 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. |
|---|---|---|---|---|---|
| Cmmm (No. 65) | orthorhombic | 0.00 | 0.0978 | 0.098 | — |
| Pm-3m (No. 221) | cubic | 0.00 | 0.0980 | 0.098 | — |
| Cmmm (No. 65) | orthorhombic | 0.00 | 0.1138 | -34.829 | 11.20 |
| — | — | 0.00 | 0.1189 | 0.119 | — |
| P-6m2 (No. 187) | hexagonal | 0.00 | 0.1911 | 0.191 | — |
| — | — | 0.00 | 0.1973 | 0.197 | — |
| — | — | 0.00 | 0.2071 | 0.207 | — |
| — | — | 0.00 | 0.2097 | 0.210 | — |
| — | — | 0.00 | 1.0014 | 1.001 | — |
| — | — | 0.00 | 2.6229 | 2.623 | — |
| P1 (No. 1) | triclinic | — | — | — | 12.44 |
| P1 (No. 1) | triclinic | — | — | — | 9.70 |
Frequently Asked Questions
Common questions about HfNb, answered from cross-validated data.
What is HfNb?
HfNb is a metallic binary compound consisting of hafnium and niobium that is often identified in structural studies as a metastable phase.
What is the band gap of HfNb?
Is HfNb a metal, semiconductor, or insulator?
Is HfNb thermodynamically stable?
What is the crystal structure of HfNb?
How many polymorphs of HfNb are known?
What elements does HfNb contain?
Where does the data for HfNb come from?
How It Compares
As a binary transition metal system, HfNb serves as an example of the complex structural landscape found in hafnium-niobium alloys, where the interplay between atomic radii and electronic configurations dictates the formation of various metastable phases.
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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