Na3AuO2
This compound is a ternary sodium gold oxide that features gold in a formal oxidation state. It is primarily studied in the context of solid-state chemistry and materials science research regarding alkali metal aurates.
AuNaO
Overview
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.
1.97 eV
Range across DFT structures
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.
0.000 eV/atom
Best (lowest) across sources
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.
On hull (stable)
2 DFT sources
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
6
3 databases, 1 space group
Crystallography
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. |
|---|---|---|---|---|---|
| P42/mnm (No. 136) | tetragonal | 1.97 | 0.0000 | -4.182 | 4.69 |
| P42/mnm (No. 136) | — | — | — | — | — |
| P42/mnm (No. 136) | — | — | — | — | — |
| P42/mnm (No. 136) | Tetragonal | — | — | — | 4.43 |
| P42/mnm (No. 136) | Tetragonal | — | — | — | 4.63 |
| P42/mnm (No. 136) | Tetragonal | — | — | — | 4.60 |
Uses
Applications
Where Na3AuO2 is used.
Solid-state chemistry researchFundamental materials science studies
Reference
Frequently Asked Questions
Common questions about Na3AuO2, answered from cross-validated data.
What is Na3AuO2?
This compound is a ternary sodium gold oxide that features gold in a formal oxidation state. It is primarily studied in the context of solid-state chemistry and materials science research regarding alkali metal aurates.
More questions
What is Na3AuO2 used for?
Na3AuO2 is used in solid-state chemistry research and fundamental materials science studies.
What is the band gap of Na3AuO2?
Na3AuO2 has a DFT-computed band gap of 1.97 eV across 6 reported structures.
Is Na3AuO2 a metal, semiconductor, or insulator?
With a band gap up to 1.97 eV it is a semiconductor.
Is Na3AuO2 thermodynamically stable?
Yes — Na3AuO2 sits on the convex hull (energy above hull 0 eV/atom), i.e. on hull (stable).
What is the crystal structure of Na3AuO2?
The lowest-energy reported polymorph of Na3AuO2 is tetragonal symmetry, space group P42/mnm (No. 136).
What is the density of Na3AuO2?
The computed density of the ground-state structure of Na3AuO2 is 4.69 g/cm³.
How many polymorphs of Na3AuO2 are known?
6 structures of Na3AuO2 are reported across 3 databases, spanning 1 distinct space group.
What elements does Na3AuO2 contain?
Na3AuO2 contains Au, Na, and O (3 elements).
Where does the data for Na3AuO2 come from?
Na3AuO2 data is cross-referenced from materials_project, jarvis, mpaloe.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- jarvis — Data from JARVIS (NIST). Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020).
- mpaloe — Data from mpaloe.
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