Rb5Au3O2
Rb5Au3O2 is a thermodynamically stable semiconducting compound composed of rubidium, gold, and oxygen.
About Rb5Au3O2
Rb5Au3O2 is a complex ternary oxide that occupies a stable position on the thermodynamic convex hull. Its electronic character as a semiconductor makes it an intriguing subject for fundamental research into the interactions between alkali metals and noble metal oxides.
Because it is a well-documented compound with multiple reported structures across major databases, it serves as a key reference point for understanding the structural diversity of rubidium-gold-oxygen systems. Its stability suggests a robust arrangement of ions that warrants further investigation into its potential electronic properties.
Key Properties
Cross-validated computational properties for Rb5Au3O2, 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 Rb5Au3O2. 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 Rb5Au3O2, 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. |
|---|---|---|---|---|---|
| Pbam (No. 55) | orthorhombic | 0.98 | 0.0000 | -0.887 | — |
| — | — | 0.96 | 0.0000 | -0.812 | — |
| Pbam (No. 55) | orthorhombic | 0.81 | 0.0000 | -3.320 | 5.81 |
| Pbam (No. 55) | orthorhombic | — | — | — | 5.83 |
| Pbam (No. 55) | orthorhombic | — | — | — | 5.48 |
| Pbam (No. 55) | orthorhombic | — | — | — | 5.70 |
| Pbam (No. 55) | orthorhombic | — | — | — | 5.71 |
Frequently Asked Questions
Common questions about Rb5Au3O2, answered from cross-validated data.
What is Rb5Au3O2?
Rb5Au3O2 is a thermodynamically stable semiconducting compound composed of rubidium, gold, and oxygen.
What is the band gap of Rb5Au3O2?
Is Rb5Au3O2 a metal, semiconductor, or insulator?
Is Rb5Au3O2 thermodynamically stable?
What is the crystal structure of Rb5Au3O2?
How many polymorphs of Rb5Au3O2 are known?
What elements does Rb5Au3O2 contain?
Where does the data for Rb5Au3O2 come from?
How It Compares
As a unique ternary compound, Rb5Au3O2 represents a distinct structural arrangement within its chemical system, serving as a foundational example of stable alkali-gold oxide phases.
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)
- 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)
- 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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