Hf3N2O3
This compound is a complex inorganic material composed of hafnium, nitrogen, and oxygen. It is primarily studied for its potential utility in advanced thin-film applications and specialized ceramic coatings.
HfNO
Overview
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.
3.13–3.29 eV
Range across DFT structures
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.
0.000 eV/atom
Best (lowest) across sources
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.
On hull (stable)
2 DFT sources
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
17
3 databases, 3 space groups
Crystallography
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 | 3.13 | 0.0000 | -10.785 | 9.23 |
| Cmcm (No. 63) | orthorhombic | 3.29 | 0.0051 | -10.780 | 9.21 |
| Cm (No. 8) | monoclinic | 3.26 | 0.0376 | -10.748 | 8.98 |
| Cmc21 (No. 36) | orthorhombic | 3.29 | 0.0706 | -10.715 | 8.98 |
| Cmc21 (No. 36) | Orthorhombic | — | — | — | 9.17 |
| Cmcm (No. 63) | Orthorhombic | — | — | — | 9.02 |
| Cmc21 (No. 36) | Orthorhombic | — | — | — | 8.98 |
| Cm (No. 8) | — | — | — | — | — |
| Cm (No. 8) | Monoclinic | — | — | — | 9.18 |
| Cmcm (No. 63) | Orthorhombic | — | — | — | 9.20 |
| Cmc21 (No. 36) | Orthorhombic | — | — | — | 9.50 |
| Cmcm (No. 63) | Orthorhombic | — | — | — | 9.52 |
Uses
Applications
Where Hf3N2O3 is used.
Thin-film depositionProtective ceramic coatingsMaterials science research
Reference
Frequently Asked Questions
Common questions about Hf3N2O3, answered from cross-validated data.
What is Hf3N2O3?
This compound is a complex inorganic material composed of hafnium, nitrogen, and oxygen. It is primarily studied for its potential utility in advanced thin-film applications and specialized ceramic coatings.
More questions
What is Hf3N2O3 used for?
Hf3N2O3 is used in thin-film deposition, protective ceramic coatings, and materials science research.
What is the band gap of Hf3N2O3?
Hf3N2O3 has a DFT-computed band gap of 3.13–3.29 eV across 17 reported structures.
Is Hf3N2O3 a metal, semiconductor, or insulator?
With a wide band gap up to 3.29 eV it is an insulator / wide-band-gap material.
Is Hf3N2O3 thermodynamically stable?
Yes — Hf3N2O3 sits on the convex hull (energy above hull 0 eV/atom), i.e. on hull (stable).
What is the crystal structure of Hf3N2O3?
The lowest-energy reported polymorph of Hf3N2O3 is monoclinic symmetry, space group Cm (No. 8).
What is the density of Hf3N2O3?
The computed density of the ground-state structure of Hf3N2O3 is 9.23 g/cm³.
How many polymorphs of Hf3N2O3 are known?
17 structures of Hf3N2O3 are reported across 3 databases, spanning 3 distinct space groups.
What elements does Hf3N2O3 contain?
Hf3N2O3 contains Hf, N, and O (3 elements).
Where does the data for Hf3N2O3 come from?
Hf3N2O3 data is cross-referenced from materials_project, mpaloe, jarvis.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- mpaloe — Data from mpaloe.
- jarvis — Data from JARVIS (NIST). Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020).
Analyze Hf3N2O3 in the Lattice Graph platform
Polymorph comparison, confidence scoring, supply-chain risk, and patent monitoring — across 53 integrated data sources.
Explore the Platform →