ZnGa3N3O
ZnGa3N3O is a metastable, semiconducting quaternary compound composed of zinc, gallium, nitrogen, and oxygen.
About ZnGa3N3O
ZnGa3N3O is a complex quaternary compound composed of zinc, gallium, nitrogen, and oxygen. As a semiconducting material, it represents an intriguing intersection of nitride and oxide chemistry, offering potential for specialized electronic applications where precise band engineering is required. Its metastable nature suggests that its synthesis requires careful control over processing conditions to stabilize the desired atomic arrangement. The existence of multiple reported structures across various databases highlights its structural versatility and the ongoing interest in mapping its phase space. This material is a subject of fundamental research aimed at understanding how the combination of metallic and non-metallic elements influences its electronic behavior. By exploring its structural diversity, researchers can better predict its performance in potential optoelectronic or sensing environments where its semiconducting nature can be leveraged.
Key Properties
Cross-validated computational properties for ZnGa3N3O, 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 ZnGa3N3O. 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 ZnGa3N3O, 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. |
|---|---|---|---|---|---|
| P1 (No. 1) | triclinic | 1.33 | 0.0249 | -0.801 | — |
| — | — | 1.40 | 0.0259 | -0.821 | — |
| — | — | 0.33 | 0.0494 | -0.798 | — |
| — | — | 0.00 | 0.0716 | -0.775 | — |
| P1 (No. 1) | triclinic | 0.00 | 0.2048 | -5.773 | 5.74 |
| P1 (No. 1) | triclinic | 1.13 | 5.3851 | -0.593 | 5.78 |
| P1 (No. 1) | triclinic | 0.47 | 5.5363 | -0.442 | 5.76 |
| P1 (No. 1) | triclinic | — | — | — | 5.92 |
| P1 (No. 1) | triclinic | — | — | — | 6.06 |
| P1 (No. 1) | triclinic | — | — | — | 5.74 |
Applications
Where ZnGa3N3O is used.
Frequently Asked Questions
Common questions about ZnGa3N3O, answered from cross-validated data.
What is ZnGa3N3O?
ZnGa3N3O is a metastable, semiconducting quaternary compound composed of zinc, gallium, nitrogen, and oxygen.
What is ZnGa3N3O used for?
What is the band gap of ZnGa3N3O?
Is ZnGa3N3O a metal, semiconductor, or insulator?
Is ZnGa3N3O thermodynamically stable?
What is the crystal structure of ZnGa3N3O?
How many polymorphs of ZnGa3N3O are known?
What elements does ZnGa3N3O contain?
Where does the data for ZnGa3N3O come from?
How It Compares
As a unique quaternary phase, ZnGa3N3O occupies a distinct position in the landscape of complex nitrides and oxides. Unlike more conventional binary or ternary semiconductors, this compound demonstrates the complexity inherent in multi-element systems where the interplay between nitrogen and oxygen coordination around zinc and gallium sites dictates its physical properties.
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)
- 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)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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