CuP2
CuP2 is a thermodynamically stable, semiconducting transition-metal phosphide used in materials science research.
About CuP2
CuP2 is a semiconducting transition-metal phosphide that occupies a stable position on the thermodynamic convex hull. Its electronic structure and composition make it a subject of significant interest within the broader family of metal phosphide materials, which are frequently investigated for their unique catalytic capabilities.
As a material with a high degree of structural diversity, CuP2 is characterized by its robust stability. This stability is essential for its potential utility in electrochemical processes, where durability and electronic performance are critical for maintaining efficient catalytic activity over extended operational periods.
Key Properties
Cross-validated computational properties for CuP2, aggregated across 5 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 CuP2. 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 CuP2, 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. |
|---|---|---|---|---|---|
| P21/c (No. 14) | monoclinic | 0.94 | 0.0000 | -0.124 | — |
| — | — | 0.94 | 0.0000 | -0.281 | — |
| P21/c (No. 14) | monoclinic | 0.84 | 0.0000 | -9.773 | 4.37 |
| P2 (No. 3) | monoclinic | 0.00 | 0.1642 | 0.040 | — |
| — | — | 0.00 | 0.2345 | -0.047 | — |
| — | — | 0.00 | 0.8112 | 0.530 | — |
| C2/m (No. 12) | monoclinic | — | — | — | 4.29 |
| P21/c (No. 14) | monoclinic | — | — | — | 4.42 |
| P21/c (No. 14) | monoclinic | — | — | — | 4.29 |
| C2/m (No. 12) | monoclinic | — | — | — | 4.44 |
| P21/m (No. 11) | monoclinic | — | — | — | 4.09 |
| P21/m (No. 11) | monoclinic | — | — | — | 6.44 |
Applications
Where CuP2 is used.
Frequently Asked Questions
Common questions about CuP2, answered from cross-validated data.
What is CuP2?
CuP2 is a thermodynamically stable, semiconducting transition-metal phosphide used in materials science research.
What is CuP2 used for?
What is the band gap of CuP2?
Is CuP2 a metal, semiconductor, or insulator?
Is CuP2 thermodynamically stable?
What is the crystal structure of CuP2?
How many polymorphs of CuP2 are known?
What elements does CuP2 contain?
Where does the data for CuP2 come from?
How It Compares
Within the transition-metal phosphide catalysts class.
Within the diverse class of transition-metal phosphides, CuP2 stands out for its distinct electronic character compared to more metallic-like counterparts such as Ni2P. While many members of this group, including FeP2 and CoP2, are extensively researched for hydrogen evolution reactions, CuP2 offers a unique structural framework that differentiates it from the varied stoichiometry found in the nickel-phosphorus and cobalt-phosphorus systems.
Related Compounds
Other Transition-Metal Phosphide Catalysts in the database.
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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