Hf4N3
Hf4N3 is a metallic, metastable hafnium nitride ceramic known for its structural complexity and interest in high-temperature materials research.
About Hf4N3
Hf4N3 is a metallic hafnium nitride belonging to the ultra-high-temperature ceramics class. As a metastable phase, it represents a complex structural arrangement within the hafnium-nitrogen binary system, characterized by its conductive electronic nature.
Its significance lies in its structural diversity, supported by a wealth of reported configurations across multiple databases. This compound serves as a critical subject for researchers studying the phase stability and potential high-temperature applications of transition metal nitrides.
Key Properties
Cross-validated computational properties for Hf4N3, aggregated across 4 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 Hf4N3. 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 Hf4N3, 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. |
|---|---|---|---|---|---|
| R3m (No. 160) | trigonal | 0.00 | 0.0350 | -1.664 | — |
| R3m (No. 160) | trigonal | 0.00 | 0.0435 | -31.439 | 13.65 |
| I4/mmm (No. 139) | tetragonal | 0.00 | 0.0488 | -1.650 | — |
| I4/mmm (No. 139) | tetragonal | 0.00 | 0.0671 | -31.415 | 13.66 |
| P1 (No. 1) | triclinic | — | — | — | 16.42 |
| P1 (No. 1) | triclinic | — | — | — | 11.44 |
| P1 (No. 1) | triclinic | — | — | — | 13.24 |
| P1 (No. 1) | triclinic | — | — | — | 12.95 |
| P1 (No. 1) | triclinic | — | — | — | 15.22 |
| P1 (No. 1) | triclinic | — | — | — | 13.61 |
| P1 (No. 1) | triclinic | — | — | — | 9.85 |
| P-1 (No. 2) | triclinic | — | — | — | 10.34 |
Applications
Where Hf4N3 is used.
Frequently Asked Questions
Common questions about Hf4N3, answered from cross-validated data.
What is Hf4N3?
Hf4N3 is a metallic, metastable hafnium nitride ceramic known for its structural complexity and interest in high-temperature materials research.
What is Hf4N3 used for?
What is the band gap of Hf4N3?
Is Hf4N3 a metal, semiconductor, or insulator?
Is Hf4N3 thermodynamically stable?
What is the crystal structure of Hf4N3?
How many polymorphs of Hf4N3 are known?
What elements does Hf4N3 contain?
Where does the data for Hf4N3 come from?
How It Compares
Within the ultra-high-temperature ceramics class.
Within the expansive family of ultra-high-temperature ceramics, Hf4N3 occupies a unique niche compared to more common, highly stable phases like HfC or Hf3N4. While many of its siblings are prized for their extreme thermodynamic robustness, Hf4N3 is distinguished by its metastable nature, offering a different structural pathway for material design compared to the standard carbides and nitrides in the class.
Related Compounds
Other Ultra-High-Temperature Ceramics 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)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
Analyze Hf4N3 in the Lattice Graph platform
Polymorph comparison, confidence scoring, supply-chain risk, and patent monitoring — across 85 source databases.
Explore the Platform →