HfPbN2
HfPbN2 is a semiconducting ternary nitride compound that exists as a metastable phase.
About HfPbN2
HfPbN2 is a complex ternary nitride composed of hafnium, lead, and nitrogen. As a semiconducting material, it represents a unique intersection of transition metal and post-transition metal chemistry, offering an intriguing electronic profile for fundamental research into nitride semiconductors.
Given its position above the thermodynamic hull, HfPbN2 is considered a metastable phase. Its existence across multiple reported structures highlights the complexity of its synthesis and the ongoing interest in exploring its potential stability under specific experimental conditions.
Key Properties
Cross-validated computational properties for HfPbN2, aggregated across 3 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 HfPbN2. 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 HfPbN2, 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. |
|---|---|---|---|---|---|
| — | — | 0.85 | 0.1738 | -0.828 | — |
| P4/nmm (No. 129) | tetragonal | 0.90 | 0.1913 | -30.884 | 10.44 |
| P4/nmm (No. 129) | tetragonal | 0.85 | 0.2201 | -0.872 | — |
| P1 (No. 1) | triclinic | — | — | — | 7.68 |
| C2 (No. 5) | monoclinic | — | — | — | 12.32 |
| C2 (No. 5) | monoclinic | — | — | — | 9.44 |
Frequently Asked Questions
Common questions about HfPbN2, answered from cross-validated data.
What is HfPbN2?
HfPbN2 is a semiconducting ternary nitride compound that exists as a metastable phase.
What is the band gap of HfPbN2?
Is HfPbN2 a metal, semiconductor, or insulator?
Is HfPbN2 thermodynamically stable?
What is the crystal structure of HfPbN2?
What is the density of HfPbN2?
How many polymorphs of HfPbN2 are known?
What elements does HfPbN2 contain?
Where does the data for HfPbN2 come from?
How It Compares
As a specialized ternary nitride, HfPbN2 occupies a niche position within the broader landscape of metal nitrides. Unlike more common, highly stable binary nitrides, this compound serves as a subject for studying the limits of structural formation and the electronic properties inherent to complex, metastable nitride systems.
Data sources & attribution
- 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)
- materials_project — Data from the Materials Project (materialsproject.org). Cite: Jain et al., APL Materials 1, 011002 (2013). (CC-BY-4.0)
- jarvis — Data from JARVIS (jarvis.nist.gov), NIST. Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020). (LicenseRef-US-Gov-PD)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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