CuHO
CuHO is a metastable, semimetallic copper oxyhydride characterized by a complex structural profile.
About CuHO
CuHO is a metastable inorganic compound composed of copper, hydrogen, and oxygen. Its unique composition places it in a specialized category of materials that exhibit near-zero-gap electronic behavior, effectively acting as a semimetal.
Due to its metastable nature, this compound is a subject of significant interest for researchers studying phase stability and structural transitions. It has been documented across multiple databases, highlighting its complex structural landscape and potential for further investigation in condensed matter physics.
Key Properties
Cross-validated computational properties for CuHO, 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 CuHO. 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 CuHO, 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. |
|---|---|---|---|---|---|
| — | — | 1.26 | 0.1001 | -0.834 | — |
| Cmcm (No. 63) | orthorhombic | 0.70 | 0.2336 | -0.526 | — |
| — | — | 0.00 | 0.3381 | -0.596 | — |
| P1 (No. 1) | triclinic | — | — | — | 4.62 |
| P1 (No. 1) | triclinic | — | — | — | 3.97 |
| P-1 (No. 2) | triclinic | — | — | — | 3.80 |
| Pm (No. 6) | monoclinic | — | — | — | 4.21 |
| Cmc21 (No. 36) | orthorhombic | — | — | — | 4.25 |
| Pmma (No. 51) | orthorhombic | — | — | — | 3.59 |
| P-1 (No. 2) | triclinic | — | — | — | 3.54 |
| P21/m (No. 11) | monoclinic | — | — | — | 2.89 |
| Pmma (No. 51) | orthorhombic | — | — | — | 4.02 |
Applications
Where CuHO is used.
Frequently Asked Questions
Common questions about CuHO, answered from cross-validated data.
What is CuHO?
CuHO is a metastable, semimetallic copper oxyhydride characterized by a complex structural profile.
What is CuHO used for?
What is the band gap of CuHO?
Is CuHO a metal, semiconductor, or insulator?
Is CuHO thermodynamically stable?
What is the crystal structure of CuHO?
How many polymorphs of CuHO are known?
What elements does CuHO contain?
Where does the data for CuHO come from?
How It Compares
As a metastable semimetallic phase, CuHO represents a distinct structural configuration within copper-based oxyhydrides. Its electronic properties distinguish it from more conventional insulating or metallic oxides, positioning it as a unique candidate for studying the interplay between hydrogen and transition metal coordination.
Data sources & attribution
- 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)
- 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.
- cod — Data from the Crystallography Open Database (crystallography.net/cod/). Cite: Grazulis et al., J. Appl. Cryst. 42, 726 (2009). (CC0-1.0)
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