CuH
Copper hydride · Cuprous hydride
Copper hydride is a metastable semiconducting material primarily used as a selective reducing agent in synthetic chemistry.
About Copper hydride
Copper hydride is a metastable inorganic compound that serves as a specialized reagent in organic synthesis. Its semiconducting nature and distinct bonding characteristics make it a subject of significant interest in fundamental materials science and coordination chemistry.
Due to its metastable state, this compound requires careful handling and specific conditions for synthesis and storage. It is frequently utilized in laboratory settings for selective reduction reactions, leveraging the reactivity of the copper-hydrogen bond to facilitate complex chemical transformations.
Key Properties
Cross-validated computational properties for Copper hydride, aggregated across 6 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 CuH. 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 CuH, 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-3m1 (No. 164) | trigonal | 0.00 | 0.0982 | -7.053 | 6.55 |
| P63mc (No. 186) | hexagonal | 0.57 | 0.1152 | -7.036 | 6.81 |
| — | — | 0.71 | 0.1281 | 0.128 | — |
| — | — | 0.71 | 0.1368 | 0.137 | — |
| P63mc (No. 186) | hexagonal | 0.68 | 0.1526 | 0.152 | — |
| Cm (No. 8) | monoclinic | 0.41 | 0.1556 | 0.155 | — |
| P-3m1 (No. 164) | trigonal | 0.00 | 0.1876 | 0.187 | — |
| — | — | 0.36 | 0.2474 | 0.247 | — |
| P-6m2 (No. 187) | hexagonal | 0.00 | 0.2512 | 0.251 | — |
| — | — | 0.25 | 0.2519 | 0.252 | — |
| Cmcm (No. 63) | orthorhombic | 0.00 | 0.2632 | 0.263 | — |
| — | — | 0.00 | 0.3353 | 0.335 | — |
Applications
Where Copper hydride is used.
Frequently Asked Questions
Common questions about Copper hydride, answered from cross-validated data.
What is CuH?
Copper hydride is a metastable semiconducting material primarily used as a selective reducing agent in synthetic chemistry.
What is CuH used for?
What is the band gap of CuH?
Is CuH a metal, semiconductor, or insulator?
Is CuH thermodynamically stable?
What is the crystal structure of CuH?
What is the density of CuH?
How many polymorphs of CuH are known?
What elements does CuH contain?
Where does the data for CuH come from?
How It Compares
As a specialized hydride, this compound occupies a unique niche in inorganic chemistry, distinct from more common binary hydrides due to its specific electronic character and the relative instability of the copper-hydrogen interaction.
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)
- 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.
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