Cu3P
Cu3P has a DFT band gap of Metallic / not reported across 33 reported structures in 6 space groups; its reference structure is hexagonal (P63cm (No. 185)). Cross-validated across 5 computational databases.
At a glance
Key Properties
Cross-validated computational properties for Cu3P, 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.
Metallic / not reported
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.
0.025 eV/atom
Best (lowest) across sources
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.
Metastable
3 DFT sources
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
33
5 databases, 6 space groups
Validation
Cross-Source DFT Agreement
How well independent DFT databases agree on the thermodynamics of Cu3P. 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.
0.78 / 1.00
Trust tier: medium
Hull SpreadDifference between the highest and lowest energy-above-hull values reported by comparable sources. Smaller spread means less thermodynamic disagreement.
0.054 eV
EAH spread across sources
Sources ComparedNumber and names of computational sources with comparable entries for this formula.
3
jarvis, materials_project, oqmd
Space Group ConsensusWhether independent sources predict the same crystal symmetry for the lowest-energy structure.
Mixed (most: P63cm (No. 185))
Crystallography
Reported Structures
Lowest-energy structures reported for Cu3P, 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. |
|---|---|---|---|---|---|
| P63cm (No. 185) | hexagonal | 0.00 | 0.0253 | -10.419 | 7.51 |
| P-3c1 (No. 165) | trigonal | 0.00 | 0.0260 | -10.418 | 7.49 |
| — | — | 0.00 | 0.0375 | -0.088 | — |
| P-3m1 (No. 164) | trigonal | 0.00 | 0.0594 | -10.385 | 7.39 |
| P-3c1 (No. 165) | trigonal | 0.00 | 0.0685 | -10.376 | 7.37 |
| — | — | 0.00 | 0.0703 | -0.055 | — |
| — | — | 0.00 | 0.0712 | -0.054 | — |
| P-3m1 (No. 164) | trigonal | 0.00 | 0.0795 | 0.033 | — |
| — | — | 0.00 | 0.0815 | -0.044 | — |
| Pm-3m (No. 221) | cubic | 0.00 | 0.0907 | 0.044 | — |
| — | — | 0.00 | 0.1036 | -0.022 | — |
| — | — | 0.00 | 0.1200 | -0.005 | — |
Synthesis
Synthesis Routes
Literature-extracted synthesis procedures targeting Cu3P.
Solid State
Procedure available · ceder_solid_state
Reference
Frequently Asked Questions
Common questions about Cu3P, answered from cross-validated data.
What is the band gap of Cu3P?
The reported DFT structures of Cu3P show no band gap. Standard DFT often misses gaps (especially in transition-metal oxides), so this is not proof the real material is a metal.
More questions
Is Cu3P a metal, semiconductor, or insulator?
DFT calculations predict no band gap. Standard DFT can miss gaps, so measurements are needed to confirm metallic behavior.
Is Cu3P thermodynamically stable?
Cu3P has a lowest energy above hull of 0.025 eV/atom (metastable).
What is the crystal structure of Cu3P?
The reference structure of Cu3P is hexagonal symmetry, space group P63cm (No. 185).
What is the density of Cu3P?
The computed density of the ground-state structure of Cu3P is 7.51 g/cm³.
How many polymorphs of Cu3P are known?
33 structures of Cu3P are reported across 5 databases, spanning 6 distinct space groups.
How is Cu3P synthesized?
Literature-reported routes for Cu3P include solid state.
What elements does Cu3P contain?
Cu3P contains Cu and P (2 elements).
Where does the data for Cu3P come from?
Cu3P data is cross-referenced from materials_project, oqmd, jarvis, mpaloe, cod.
Explore
Related Compounds
Other Transition-Metal Phosphide Catalysts in the database.
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.
- cod — Data from the Crystallography Open Database (crystallography.net/cod/). Cite: Grazulis et al., J. Appl. Cryst. 42, 726 (2009). (CC0-1.0)
Analyze Cu3P in the Lattice Graph platform
Polymorph comparison, confidence scoring, supply-chain risk, and patent monitoring — across 85 source databases.
Explore the Platform →