Hf3N4
Hf3N4 is a stable, semiconducting ultra-high-temperature ceramic material characterized by its robust structural properties.
About Hf3N4
Hafnium nitride, specifically the Hf3N4 stoichiometry, represents a significant member of the ultra-high-temperature ceramic family. Its electronic character as a semiconductor distinguishes it from many metallic nitrides, offering unique potential for specialized electronic applications in harsh conditions.
As a thermodynamically stable phase residing on the convex hull, this compound exhibits robust structural integrity. With extensive documentation across multiple databases, it is a well-characterized material of interest for researchers seeking high-performance ceramics capable of maintaining stability under extreme thermal stress.
Key Properties
Cross-validated computational properties for Hf3N4, aggregated across 6 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 Hf3N4. 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 Hf3N4, 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. |
|---|---|---|---|---|---|
| — | — | 1.17 | 0.0000 | -1.717 | — |
| Pnma (No. 62) | orthorhombic | 1.09 | 0.0000 | -1.868 | — |
| Pnma (No. 62) | orthorhombic | 1.01 | 0.0000 | -26.541 | 11.71 |
| Fd-3m (No. 227) | cubic | 0.92 | 0.0187 | -26.522 | 10.72 |
| Fd-3m (No. 227) | cubic | 0.97 | 0.0262 | -1.842 | — |
| I-43d (No. 220) | cubic | 1.03 | 0.0692 | -26.472 | 12.97 |
| R-3m (No. 166) | trigonal | 1.09 | 0.0735 | -26.467 | 11.60 |
| R-3m (No. 166) | trigonal | 1.16 | 0.0756 | -1.793 | — |
| P1 (No. 1) | triclinic | — | — | — | 12.71 |
| P1 (No. 1) | triclinic | — | — | — | 11.03 |
| P-1 (No. 2) | triclinic | — | — | — | 8.81 |
| P-1 (No. 2) | triclinic | — | — | — | 13.16 |
Applications
Where Hf3N4 is used.
Patent Landscape
1 patent reference Hf3N4 or close compositional variants.
| Patent | Title | Assignee | Granted |
|---|---|---|---|
| 7498247 | Atomic layer deposition of Hf3N4/HfO2 films as gate dielectrics | — | — |
Frequently Asked Questions
Common questions about Hf3N4, answered from cross-validated data.
What is Hf3N4?
Hf3N4 is a stable, semiconducting ultra-high-temperature ceramic material characterized by its robust structural properties.
What is Hf3N4 used for?
What is the band gap of Hf3N4?
Is Hf3N4 a metal, semiconductor, or insulator?
Is Hf3N4 thermodynamically stable?
What is the crystal structure of Hf3N4?
What is the density of Hf3N4?
How many polymorphs of Hf3N4 are known?
What elements does Hf3N4 contain?
Where does the data for Hf3N4 come from?
How It Compares
Within the ultra-high-temperature ceramics class.
Within the class of ultra-high-temperature ceramics, Hf3N4 occupies a distinct niche compared to more common refractory carbides like HfC or ZrC. While many siblings in this group, such as TaN or various zirconium-carbon phases, often display metallic behavior, Hf3N4 provides a semiconducting alternative that broadens the design space for high-temperature electronic components.
Related Compounds
Other Ultra-High-Temperature Ceramics in the database.
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)
- 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)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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