HAuO2
HAuO2 is a semiconducting gold-hydrogen-oxygen compound that is considered a viable candidate for synthesis due to its favorable thermodynamic stability.
About HAuO2
HAuO2 is a semiconducting compound composed of gold, hydrogen, and oxygen. Its electronic properties and structural configuration make it an intriguing subject for investigating gold-based inorganic chemistry. The compound is positioned near the thermodynamic hull, suggesting that it is likely synthesizable under specific experimental conditions. Its presence across multiple structural databases highlights its significance as a candidate for advanced material development.
Key Properties
Cross-validated computational properties for HAuO2, 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 HAuO2. 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 HAuO2, 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. |
|---|---|---|---|---|---|
| P-1 (No. 2) | triclinic | 0.88 | 0.0114 | -4.896 | 8.21 |
| P-1 (No. 2) | triclinic | 0.83 | 0.0255 | -0.458 | — |
| Pmn21 (No. 31) | orthorhombic | 1.29 | 0.0262 | -4.881 | 7.32 |
| C2/m (No. 12) | monoclinic | 1.28 | 0.0312 | -4.876 | 6.97 |
| Pmn21 (No. 31) | orthorhombic | 1.34 | 0.0470 | -0.437 | — |
| C2/m (No. 12) | monoclinic | 1.22 | 0.0609 | -0.423 | — |
| C2/m (No. 12) | monoclinic | 0.91 | 0.0734 | -0.410 | — |
| P4mm (No. 99) | tetragonal | 0.00 | 0.3973 | -0.086 | — |
| Pmmm (No. 47) | orthorhombic | 0.00 | 0.6963 | 0.213 | — |
| Pmma (No. 51) | orthorhombic | — | — | — | 7.18 |
| Cmmm (No. 65) | orthorhombic | — | — | — | 10.45 |
| — | — | — | — | — | 10.48 |
Applications
Where HAuO2 is used.
Frequently Asked Questions
Common questions about HAuO2, answered from cross-validated data.
What is HAuO2?
HAuO2 is a semiconducting gold-hydrogen-oxygen compound that is considered a viable candidate for synthesis due to its favorable thermodynamic stability.
What is HAuO2 used for?
What is the band gap of HAuO2?
Is HAuO2 a metal, semiconductor, or insulator?
Is HAuO2 thermodynamically stable?
What is the crystal structure of HAuO2?
What is the density of HAuO2?
How many polymorphs of HAuO2 are known?
What elements does HAuO2 contain?
Where does the data for HAuO2 come from?
How It Compares
As a unique gold-based hydrogen oxide, HAuO2 serves as a distinct entry in inorganic materials science. It represents a specialized niche in semiconductor research, offering a different chemical pathway compared to more traditional binary gold oxides.
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)
- 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.
- omat24 — Data from Meta Open Materials 2024 (OMat24), Meta FAIR. Cite: Barroso-Luque et al., arXiv:2410.12771 (2024). (CC-BY-4.0)
Analyze HAuO2 in the Lattice Graph platform
Polymorph comparison, confidence scoring, supply-chain risk, and patent monitoring — across 85 source databases.
Explore the Platform →