NaAuO2
NaAuO2 is a thermodynamically stable semiconducting oxide composed of sodium, gold, and oxygen.
About NaAuO2
NaAuO2 is a semiconducting oxide compound containing sodium and gold. Its position on the convex hull indicates that it is a thermodynamically stable phase, making it a significant subject for structural analysis and materials characterization. The compound has been extensively documented, with numerous reported structures across multiple databases, reflecting its importance in inorganic chemistry. As a stable gold-based oxide, it serves as a key reference point for understanding the electronic behavior of precious metal oxides. Its semiconducting nature suggests potential utility in specialized electronic or catalytic applications where specific band characteristics are required. Researchers study this material to better understand the interplay between alkali metals and noble metal oxides in solid-state systems.
Key Properties
Cross-validated computational properties for NaAuO2, 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 NaAuO2. 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 NaAuO2, 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. |
|---|---|---|---|---|---|
| C2/m (No. 12) | monoclinic | 1.35 | 0.0000 | -0.922 | — |
| C2/m (No. 12) | monoclinic | 1.16 | 0.0000 | -4.736 | 7.89 |
| — | — | 1.16 | 0.0000 | -0.974 | — |
| Cmcm (No. 63) | orthorhombic | 1.08 | 0.0263 | -4.709 | 6.53 |
| — | — | 0.72 | 0.0337 | -0.941 | — |
| Cmcm (No. 63) | orthorhombic | 1.17 | 0.0495 | -0.873 | — |
| — | — | 0.00 | 0.2854 | -0.689 | — |
| Cmcm (No. 63) | orthorhombic | — | — | — | 6.64 |
| C2/m (No. 12) | monoclinic | — | — | — | 7.90 |
| Cmcm (No. 63) | orthorhombic | — | — | — | 6.53 |
| C2/m (No. 12) | monoclinic | — | — | — | 7.59 |
| C2/m (No. 12) | monoclinic | — | — | — | 7.34 |
Applications
Where NaAuO2 is used.
Frequently Asked Questions
Common questions about NaAuO2, answered from cross-validated data.
What is NaAuO2?
NaAuO2 is a thermodynamically stable semiconducting oxide composed of sodium, gold, and oxygen.
What is NaAuO2 used for?
What is the band gap of NaAuO2?
Is NaAuO2 a metal, semiconductor, or insulator?
Is NaAuO2 thermodynamically stable?
What is the crystal structure of NaAuO2?
What is the density of NaAuO2?
How many polymorphs of NaAuO2 are known?
What elements does NaAuO2 contain?
Where does the data for NaAuO2 come from?
How It Compares
As a stable semiconducting oxide, NaAuO2 occupies a unique niche in the landscape of gold-based inorganic compounds. While many gold oxides are difficult to synthesize or maintain, this compound stands out due to its inherent thermodynamic stability, providing a reliable platform for investigating the electronic properties of gold in an oxygen-coordinated environment.
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)
- 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)
- 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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