Na3AuO2
Na3AuO2 is a stable, semiconducting ternary oxide composed of sodium, gold, and oxygen.
About Na3AuO2
Na3AuO2 is a ternary oxide compound that occupies a stable position on the convex hull, indicating significant thermodynamic robustness. Its electronic character is defined as semiconducting, making it an intriguing candidate for specialized electronic and optoelectronic applications.
As a material with multiple reported structural configurations across various databases, it represents a well-documented phase in its chemical system. This structural diversity underscores its importance in fundamental solid-state chemistry and materials design.
Key Properties
Cross-validated computational properties for Na3AuO2, 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 Na3AuO2. 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 Na3AuO2, 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. |
|---|---|---|---|---|---|
| — | — | 2.03 | 0.0000 | -1.293 | — |
| P42/mnm (No. 136) | tetragonal | 1.97 | 0.0000 | -4.182 | 4.69 |
| P42/mnm (No. 136) | tetragonal | 1.85 | 0.0000 | -1.237 | — |
| P42/mnm (No. 136) | tetragonal | 1.85 | 0.0000 | -1.237 | — |
| — | — | 1.30 | 0.0206 | -1.272 | — |
| — | — | 0.92 | 0.0642 | -1.229 | — |
| P42/mnm (No. 136) | tetragonal | — | — | — | 4.59 |
| P42/mnm (No. 136) | tetragonal | — | — | — | 4.60 |
| P42/mnm (No. 136) | tetragonal | — | — | — | 4.43 |
| P42/mnm (No. 136) | tetragonal | — | — | — | 4.63 |
Applications
Where Na3AuO2 is used.
Frequently Asked Questions
Common questions about Na3AuO2, answered from cross-validated data.
What is Na3AuO2?
Na3AuO2 is a stable, semiconducting ternary oxide composed of sodium, gold, and oxygen.
What is Na3AuO2 used for?
What is the band gap of Na3AuO2?
Is Na3AuO2 a metal, semiconductor, or insulator?
Is Na3AuO2 thermodynamically stable?
What is the crystal structure of Na3AuO2?
What is the density of Na3AuO2?
How many polymorphs of Na3AuO2 are known?
What elements does Na3AuO2 contain?
Where does the data for Na3AuO2 come from?
How It Compares
As a distinct ternary oxide, Na3AuO2 serves as a foundational example of alkali-metal aurate chemistry. Without direct structural analogs in this specific grouping, it stands as a unique reference point for understanding the interplay between gold and oxygen in highly basic, sodium-rich environments.
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)
- materials_project — Data from the Materials Project (materialsproject.org). Cite: Jain et al., APL Materials 1, 011002 (2013). (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)
- cod — Data from the Crystallography Open Database (crystallography.net/cod/). Cite: Grazulis et al., J. Appl. Cryst. 42, 726 (2009). (CC0-1.0)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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