ZnP2
zinc diphosphide · zinc phosphide
Zinc diphosphide is a stable semiconducting compound composed of zinc and phosphorus that is widely studied for its electronic properties.
About zinc diphosphide
Zinc diphosphide is a distinct binary semiconductor that maintains thermodynamic stability within its structural phase space. Its well-characterized nature is evidenced by a significant number of reported crystal structures, reflecting its importance in fundamental materials research.
This material serves as a versatile platform for exploring electronic phenomena in phosphide-based systems. Its stable configuration makes it a compelling candidate for specialized applications where consistent electronic performance is required.
Key Properties
Cross-validated computational properties for zinc diphosphide, 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 ZnP2. 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 ZnP2, 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. |
|---|---|---|---|---|---|
| — | — | 1.48 | 0.0000 | -0.415 | — |
| P41212 (No. 92) | tetragonal | 1.47 | 0.0000 | -0.264 | — |
| P43212 (No. 96) | tetragonal | 1.47 | 0.0000 | -9.287 | 3.60 |
| P41212 (No. 92) | tetragonal | 1.47 | 0.0000 | -9.287 | 3.63 |
| P21/c (No. 14) | monoclinic | 0.75 | 0.0011 | -9.286 | 3.60 |
| — | — | 1.49 | 0.0024 | -0.412 | — |
| — | — | 0.81 | 0.0033 | -0.411 | — |
| P21/c (No. 14) | monoclinic | 0.00 | 0.1806 | -0.084 | — |
| — | — | 0.00 | 0.1883 | -0.226 | — |
| P21/c (No. 14) | monoclinic | 0.00 | 0.1898 | -9.097 | 3.45 |
| — | — | 0.00 | 0.4096 | -0.005 | — |
| — | — | 0.00 | 0.8178 | 0.403 | — |
Synthesis Routes
Literature-extracted synthesis procedures targeting ZnP2.
Applications
Where zinc diphosphide is used.
Frequently Asked Questions
Common questions about zinc diphosphide, answered from cross-validated data.
What is ZnP2?
Zinc diphosphide is a stable semiconducting compound composed of zinc and phosphorus that is widely studied for its electronic properties.
What is ZnP2 used for?
What is the band gap of ZnP2?
Is ZnP2 a metal, semiconductor, or insulator?
Is ZnP2 thermodynamically stable?
What is the crystal structure of ZnP2?
How many polymorphs of ZnP2 are known?
How is ZnP2 synthesized?
What elements does ZnP2 contain?
Where does the data for ZnP2 come from?
How It Compares
As a prominent binary phosphide, zinc diphosphide occupies a unique position in semiconductor research, serving as a benchmark for stability and structural complexity in its material class.
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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