Hf3N2O3
Hf3N2O3 is a thermodynamically stable hafnium oxynitride that functions as a wide-band-gap insulating material.
About Hf3N2O3
Hf3N2O3 is a thermodynamically stable compound that exists on the convex hull, indicating robust structural integrity. As a wide-band-gap insulator, it possesses electronic properties that make it an intriguing candidate for specialized dielectric or protective coating applications.
With numerous reported structures documented across multiple databases, this material is a subject of significant interest for researchers investigating hafnium-based oxynitrides. Its stability and insulating nature suggest potential utility in high-performance electronic or optoelectronic environments.
Key Properties
Cross-validated computational properties for Hf3N2O3, 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 Hf3N2O3. 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 Hf3N2O3, 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. |
|---|---|---|---|---|---|
| Cm (No. 8) | monoclinic | 3.36 | 0.0441 | -2.916 | — |
| Cm (No. 8) | monoclinic | 3.15 | 0.0579 | -10.695 | 9.23 |
| Cmcm (No. 63) | orthorhombic | 3.29 | 0.0616 | -10.691 | 9.21 |
| Cm (No. 8) | monoclinic | 3.25 | 0.0955 | -10.657 | 8.98 |
| Cmc21 (No. 36) | orthorhombic | 3.29 | 0.1284 | -10.625 | 8.98 |
| Cm (No. 8) | monoclinic | — | — | — | 9.54 |
| Cm (No. 8) | monoclinic | — | — | — | 9.18 |
| Cm (No. 8) | monoclinic | — | — | — | 9.03 |
| Cm (No. 8) | monoclinic | — | — | — | 9.22 |
| Cmcm (No. 63) | orthorhombic | — | — | — | 9.20 |
| Cm (No. 8) | monoclinic | — | — | — | 8.98 |
| Cmc21 (No. 36) | orthorhombic | — | — | — | 8.98 |
Applications
Where Hf3N2O3 is used.
Frequently Asked Questions
Common questions about Hf3N2O3, answered from cross-validated data.
What is Hf3N2O3?
Hf3N2O3 is a thermodynamically stable hafnium oxynitride that functions as a wide-band-gap insulating material.
What is Hf3N2O3 used for?
What is the band gap of Hf3N2O3?
Is Hf3N2O3 a metal, semiconductor, or insulator?
Is Hf3N2O3 thermodynamically stable?
What is the crystal structure of Hf3N2O3?
How many polymorphs of Hf3N2O3 are known?
What elements does Hf3N2O3 contain?
Where does the data for Hf3N2O3 come from?
How It Compares
As a distinct oxynitride, Hf3N2O3 occupies a unique position in materials science where the interplay between nitrogen and oxygen coordination around hafnium centers dictates its insulating behavior. While it does not share its specific stoichiometry with other common binary phases, it serves as a critical reference point for understanding the phase space of complex hafnium-based ceramic systems.
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.
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