Cu3P6
Cu3P6 has a DFT band gap of 0.87 eV across 4 reported structures in 3 space groups; its lowest-energy polymorph is monoclinic (P21/c (No. 14)). Cross-validated across 4 computational databases.
At a glance
Key Properties
Cross-validated computational properties for Cu3P6, 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.
0.87 eV
Range across DFT structures
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.
0.000 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.
On hull (stable)
2 DFT sources
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
4
4 databases, 3 space groups
Crystallography
Reported Structures
Lowest-energy structures reported for Cu3P6, 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 | 0.87 | 0.0000 | -9.773 | 4.37 |
| — | — | — | — | — | 4.56 |
| P-62m (No. 189) | — | — | — | — | — |
| No. 0 | unknown | — | — | — | 1.08 |
Reference
Frequently Asked Questions
Common questions about Cu3P6, answered from cross-validated data.
What is the band gap of Cu3P6?
Cu3P6 has a DFT-computed band gap of 0.87 eV across 4 reported structures.
More questions
Is Cu3P6 a metal, semiconductor, or insulator?
With a band gap up to 0.87 eV it is a semiconductor.
Is Cu3P6 thermodynamically stable?
Yes — Cu3P6 sits on the convex hull (energy above hull 0 eV/atom), i.e. on hull (stable).
What is the crystal structure of Cu3P6?
The lowest-energy reported polymorph of Cu3P6 is monoclinic symmetry, space group P21/c (No. 14).
What is the density of Cu3P6?
The computed density of the ground-state structure of Cu3P6 is 4.37 g/cm³.
How many polymorphs of Cu3P6 are known?
4 structures of Cu3P6 are reported across 4 databases, spanning 3 distinct space groups.
What elements does Cu3P6 contain?
Cu3P6 contains Cu and P (2 elements).
Where does the data for Cu3P6 come from?
Cu3P6 data is cross-referenced from materials_project, omat24, aflow, cod.
Explore
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).
- omat24 — Data from OMat24 (Meta FAIR). Cite: Barroso-Luque et al., arXiv 2410.12771 (2024).
- aflow — Data from AFLOW. Cite: Curtarolo et al., Comp. Mater. Sci. 58, 218 (2012).
- cod — Data from the Crystallography Open Database. Cite: Grazulis et al., Nucleic Acids Res. 40, D420 (2012).
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