Cu2SO4
Cu2SO4 is a thermodynamically stable, semiconducting inorganic compound containing copper, sulfur, and oxygen.
About Cu2SO4
Cu2SO4 is a distinct inorganic compound composed of copper, sulfur, and oxygen. As a thermodynamically stable phase located on the convex hull, it represents a robust configuration within its chemical system, offering significant interest for researchers studying stable copper-based salts.
This material exhibits semiconducting electronic character, making it a subject of investigation for potential electronic and optoelectronic applications. With multiple reported structures across various databases, it is a well-documented subject for those exploring the structural diversity of copper sulfates.
Key Properties
Cross-validated computational properties for Cu2SO4, 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 Cu2SO4. 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 Cu2SO4, 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. |
|---|---|---|---|---|---|
| — | — | 1.85 | 0.0000 | -1.242 | — |
| Fddd (No. 70) | orthorhombic | 1.55 | 0.0023 | -0.941 | — |
| Fddd (No. 70) | orthorhombic | 1.44 | 0.0237 | -5.860 | 3.94 |
| P-1 (No. 2) | triclinic | 1.48 | 0.0444 | -5.839 | 3.94 |
| Pm (No. 6) | monoclinic | — | — | — | 5.58 |
| Fddd (No. 70) | orthorhombic | — | — | — | 4.17 |
| P2/m (No. 10) | monoclinic | — | — | — | 4.92 |
| P2/m (No. 10) | monoclinic | — | — | — | 4.40 |
| Fddd (No. 70) | orthorhombic | — | — | — | 4.02 |
| Fddd (No. 70) | orthorhombic | — | — | — | 3.94 |
Applications
Where Cu2SO4 is used.
Frequently Asked Questions
Common questions about Cu2SO4, answered from cross-validated data.
What is Cu2SO4?
Cu2SO4 is a thermodynamically stable, semiconducting inorganic compound containing copper, sulfur, and oxygen.
What is Cu2SO4 used for?
What is the band gap of Cu2SO4?
Is Cu2SO4 a metal, semiconductor, or insulator?
Is Cu2SO4 thermodynamically stable?
What is the crystal structure of Cu2SO4?
How many polymorphs of Cu2SO4 are known?
What elements does Cu2SO4 contain?
Where does the data for Cu2SO4 come from?
How It Compares
As a thermodynamically stable member of the copper sulfate family, Cu2SO4 serves as a foundational reference point for understanding the phase stability and electronic behavior of copper-based chalcogenides and oxoanions.
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)
- 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.
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