NaO3
NaO3 is a metastable semiconducting compound composed of sodium and oxygen that exhibits significant structural variety.
About NaO3
NaO3 is a semiconducting sodium oxide that exists in a metastable state. It is characterized by a high degree of structural diversity, with numerous distinct configurations documented across material databases, highlighting its complex nature in solid-state chemistry. Due to its unique electronic properties and metastable character, this compound serves as a subject of significant interest for researchers investigating high-energy density materials and novel oxide phases. Its behavior provides insights into the bonding interactions between alkali metals and oxygen under varying conditions.
Key Properties
Cross-validated computational properties for NaO3, aggregated across 5 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 NaO3. 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 NaO3, 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. |
|---|---|---|---|---|---|
| — | — | 0.00 | 0.0000 | -0.882 | — |
| — | — | 0.00 | 0.0032 | -0.879 | — |
| Imm2 (No. 44) | orthorhombic | 0.48 | 0.0219 | -0.671 | — |
| Imm2 (No. 44) | orthorhombic | 0.61 | 0.0848 | -4.642 | 2.12 |
| — | — | 0.00 | 0.8952 | 0.013 | — |
| — | — | 0.00 | 1.3312 | 0.449 | — |
| — | — | 0.00 | 1.3661 | 0.484 | — |
| — | — | 0.00 | 1.4701 | 0.588 | — |
| P-1 (No. 2) | triclinic | — | — | — | 1.32 |
| P-1 (No. 2) | triclinic | — | — | — | 1.46 |
| P-1 (No. 2) | triclinic | — | — | — | 3.27 |
| P-1 (No. 2) | triclinic | — | — | — | 1.46 |
Applications
Where NaO3 is used.
Frequently Asked Questions
Common questions about NaO3, answered from cross-validated data.
What is NaO3?
NaO3 is a metastable semiconducting compound composed of sodium and oxygen that exhibits significant structural variety.
What is NaO3 used for?
What is the band gap of NaO3?
Is NaO3 a metal, semiconductor, or insulator?
Is NaO3 thermodynamically stable?
What is the crystal structure of NaO3?
How many polymorphs of NaO3 are known?
What elements does NaO3 contain?
Where does the data for NaO3 come from?
How It Compares
As a distinct oxide phase, NaO3 represents a specialized member of the sodium-oxygen system, occupying a unique position compared to more common, highly stable sodium oxides. Its metastable nature suggests specific synthetic pathways are required to access its structure, setting it apart from simpler, thermodynamically favored compositions.
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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