Na4MgO3
Na4MgO3 is a metastable semiconducting ternary oxide of sodium, magnesium, and oxygen.
About Na4MgO3
Na4MgO3 is a ternary oxide compound composed of sodium, magnesium, and oxygen. As a semiconducting material, it occupies a unique niche in solid-state chemistry, characterized by its metastable nature which suggests complex synthetic pathways for its formation and stabilization.
Its existence is documented across multiple structural databases, highlighting its significance in the study of alkali-metal-rich oxides. Research into this compound contributes to the broader understanding of how magnesium and sodium interact within oxygen-coordinated frameworks to influence electronic behavior.
Key Properties
Cross-validated computational properties for Na4MgO3, 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 Na4MgO3. 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 Na4MgO3, 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. |
|---|---|---|---|---|---|
| Cc (No. 9) | monoclinic | 1.50 | 0.0701 | -4.489 | 2.19 |
| — | — | 1.70 | 0.0745 | -1.737 | — |
| — | — | 1.70 | 0.0758 | -1.736 | — |
| Cc (No. 9) | monoclinic | 1.72 | 0.1134 | -1.718 | — |
| Cc (No. 9) | monoclinic | — | — | — | 2.27 |
| Cc (No. 9) | monoclinic | — | — | — | 2.19 |
| Cc (No. 9) | monoclinic | — | — | — | 2.27 |
Applications
Where Na4MgO3 is used.
Frequently Asked Questions
Common questions about Na4MgO3, answered from cross-validated data.
What is Na4MgO3?
Na4MgO3 is a metastable semiconducting ternary oxide of sodium, magnesium, and oxygen.
What is Na4MgO3 used for?
What is the band gap of Na4MgO3?
Is Na4MgO3 a metal, semiconductor, or insulator?
Is Na4MgO3 thermodynamically stable?
What is the crystal structure of Na4MgO3?
What is the density of Na4MgO3?
How many polymorphs of Na4MgO3 are known?
What elements does Na4MgO3 contain?
Where does the data for Na4MgO3 come from?
How It Compares
As a relatively rare ternary oxide, Na4MgO3 represents an intriguing subject for study within the broader landscape of sodium-magnesium-oxygen systems. Unlike more common, highly stable binary oxides, this compound serves as a critical example of the metastable phases that can be accessed through precise chemical synthesis, providing researchers with insights into the structural diversity possible in complex oxide materials.
Data sources & attribution
- materials_project — Data from the Materials Project (materialsproject.org). Cite: Jain et al., APL Materials 1, 011002 (2013). (CC-BY-4.0)
- 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)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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