CuHO2
CuHO2 is a semiconducting copper-hydrogen-oxygen compound that is considered a viable candidate for synthesis due to its thermodynamic stability.
About CuHO2
CuHO2 is a semiconducting inorganic compound composed of copper, hydrogen, and oxygen. Its structural characteristics and electronic properties make it a subject of interest for researchers exploring new pathways in semiconductor material development. The compound is categorized as near-hull, suggesting that it exists in a state of thermodynamic stability that supports its potential for successful laboratory synthesis. Given the significant number of reported structural variations, it remains a notable subject for further investigation into its physical behavior and potential utility. Its role as a semiconducting material positions it within the broader landscape of materials science where electronic performance is dictated by precise atomic arrangement.
Key Properties
Cross-validated computational properties for CuHO2, aggregated across 4 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 CuHO2. 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 CuHO2, 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. |
|---|---|---|---|---|---|
| Pmn21 (No. 31) | orthorhombic | 0.54 | 0.0213 | -5.339 | 4.72 |
| Pmn21 (No. 31) | orthorhombic | 0.28 | 0.0246 | -0.716 | — |
| C2/m (No. 12) | monoclinic | 0.57 | 0.0303 | -5.330 | 4.41 |
| — | — | 0.36 | 0.0445 | -0.822 | — |
| C2/m (No. 12) | monoclinic | 0.49 | 0.0548 | -0.686 | — |
| Cmc21 (No. 36) | orthorhombic | 0.00 | 0.0551 | -5.305 | 4.49 |
| Cmc21 (No. 36) | orthorhombic | 0.00 | 0.0678 | -0.673 | — |
| — | — | 0.00 | 0.1302 | -0.736 | — |
| C2/c (No. 15) | monoclinic | — | — | — | 4.37 |
| Cmc21 (No. 36) | orthorhombic | — | — | — | 4.61 |
| Pmn21 (No. 31) | orthorhombic | — | — | — | 4.64 |
| Pmn21 (No. 31) | orthorhombic | — | — | — | 4.52 |
Applications
Where CuHO2 is used.
Frequently Asked Questions
Common questions about CuHO2, answered from cross-validated data.
What is CuHO2?
CuHO2 is a semiconducting copper-hydrogen-oxygen compound that is considered a viable candidate for synthesis due to its thermodynamic stability.
What is CuHO2 used for?
What is the band gap of CuHO2?
Is CuHO2 a metal, semiconductor, or insulator?
Is CuHO2 thermodynamically stable?
What is the crystal structure of CuHO2?
What is the density of CuHO2?
How many polymorphs of CuHO2 are known?
What elements does CuHO2 contain?
Where does the data for CuHO2 come from?
How It Compares
As a unique copper-based semiconducting phase, CuHO2 occupies a distinct niche in materials research. While it currently stands as an individual entry without direct structural siblings in this context, its classification as a near-hull material highlights its importance as a viable target for experimental synthesis compared to more unstable theoretical phases.
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)
- 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)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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