Cu2H3ClO3
Cu2H3ClO3 is a metastable semiconducting material composed of copper, hydrogen, chlorine, and oxygen.
About Cu2H3ClO3
Cu2H3ClO3 is a complex inorganic compound characterized by its semiconducting electronic nature. As a metastable phase, it represents a specific configuration of copper, hydrogen, chlorine, and oxygen atoms that offers unique insights into structural diversity within its chemical family. The material is notable for its presence across multiple structural databases, reflecting significant interest in its atomic arrangement. Its metastable state suggests a delicate balance of bonding interactions, making it a subject of study for those investigating phase stability and synthesis pathways in copper-based systems. While its practical utility is still being defined, its electronic profile positions it as a candidate for further exploration in materials science research.
Key Properties
Cross-validated computational properties for Cu2H3ClO3, 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 Cu2H3ClO3. 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 Cu2H3ClO3, 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. |
|---|---|---|---|---|---|
| R-3m (No. 166) | trigonal | 0.00 | 0.0249 | -0.805 | — |
| P21/m (No. 11) | monoclinic | 0.08 | 0.0312 | -0.799 | — |
| — | — | 0.00 | 0.0334 | -0.961 | — |
| — | — | 0.00 | 0.0360 | -0.959 | — |
| — | — | 0.00 | 0.0404 | -0.954 | — |
| — | — | 0.00 | 0.0442 | -0.951 | — |
| — | — | 0.00 | 0.0478 | -0.947 | — |
| P-1 (No. 2) | triclinic | 0.26 | 0.1051 | -4.899 | 3.68 |
| P21/c (No. 14) | monoclinic | 0.00 | 0.1072 | -4.897 | 3.71 |
| P21/m (No. 11) | monoclinic | 0.00 | 0.1093 | -4.895 | 3.45 |
| C2/m (No. 12) | monoclinic | 0.00 | 0.1108 | -4.894 | 3.66 |
| Pnma (No. 62) | orthorhombic | 0.00 | 0.1133 | -4.891 | 3.65 |
Synthesis Routes
Literature-extracted synthesis procedures targeting Cu2H3ClO3.
Frequently Asked Questions
Common questions about Cu2H3ClO3, answered from cross-validated data.
What is Cu2H3ClO3?
Cu2H3ClO3 is a metastable semiconducting material composed of copper, hydrogen, chlorine, and oxygen.
What is the band gap of Cu2H3ClO3?
Is Cu2H3ClO3 a metal, semiconductor, or insulator?
Is Cu2H3ClO3 thermodynamically stable?
What is the crystal structure of Cu2H3ClO3?
What is the density of Cu2H3ClO3?
How many polymorphs of Cu2H3ClO3 are known?
How is Cu2H3ClO3 synthesized?
What elements does Cu2H3ClO3 contain?
Where does the data for Cu2H3ClO3 come from?
How It Compares
As a distinct member of its chemical class, Cu2H3ClO3 occupies a unique position due to its metastable nature and semiconducting behavior. Without direct structural analogs in this specific grouping, it serves as a primary reference point for understanding the interplay between copper and halogen-oxygen frameworks in non-equilibrium states.
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)
- 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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