Cu3P
Cu3P has a DFT band gap of Metallic / not reported across 23 reported structures in 6 space groups; its lowest-energy polymorph is hexagonal (P63cm (No. 185)). Cross-validated across 4 computational databases.
At a glance
Key Properties
Cross-validated computational properties for Cu3P, aggregated across 4 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.
23
4 databases, 6 space groups
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 |
| 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 |
| Pm-3m (No. 221) | — | — | — | — | — |
| P-3m1 (No. 164) | — | — | — | — | — |
| P-31m (No. 162) | Trigonal | — | — | — | 5.15 |
| P-31m (No. 162) | Trigonal | — | — | — | 5.23 |
| — | — | — | — | — | 7.37 |
| P-3m1 (No. 164) | Trigonal | — | — | — | 7.47 |
| C2/m (No. 12) | Monoclinic | — | — | — | 4.59 |
| C2/m (No. 12) | Monoclinic | — | — | — | 4.58 |
Reference
Frequently Asked Questions
Common questions about Cu3P, answered from cross-validated data.
What is the band gap of Cu3P?
Cu3P is computed to be metallic (no band gap) in the reported DFT structures.
More questions
Is Cu3P a metal, semiconductor, or insulator?
Computed band structures report no gap, so it is metallic.
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 lowest-energy reported polymorph 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?
23 structures of Cu3P are reported across 4 databases, spanning 6 distinct space groups.
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, jarvis, mpaloe, omat24.
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Related Compounds
Other Transition-Metal Phosphide Catalysts in the database.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- jarvis — Data from JARVIS (NIST). Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020).
- mpaloe — Data from mpaloe.
- omat24 — Data from OMat24 (Meta FAIR). Cite: Barroso-Luque et al., arXiv 2410.12771 (2024).
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