ZnP4
ZnP4 is a metastable semiconducting compound composed of zinc and phosphorus that is primarily studied for its unique structural and electronic properties.
About ZnP4
ZnP4 is a binary phosphide characterized by its semiconducting electronic nature. As a metastable phase, it represents a complex structural arrangement of zinc and phosphorus atoms that requires specific synthesis conditions to stabilize compared to more common stoichiometric phosphides. Its existence across multiple reported structures highlights its significance in fundamental materials research.
This compound is primarily of interest for its unique electronic configuration, which distinguishes it from more traditional zinc-based semiconductors. Researchers study ZnP4 to understand how its specific atomic coordination influences its charge transport properties and potential utility in advanced electronic devices where metastable materials can offer distinct performance advantages.
Key Properties
Cross-validated computational properties for ZnP4, 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 ZnP4. 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 ZnP4, 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. |
|---|---|---|---|---|---|
| — | — | 0.97 | 0.0000 | -0.286 | — |
| P41212 (No. 92) | tetragonal | 0.99 | 0.0396 | -0.119 | — |
| P41212 (No. 92) | tetragonal | 0.97 | 0.0634 | -9.110 | 3.37 |
| Cm (No. 8) | monoclinic | — | — | — | 3.58 |
| Cm (No. 8) | monoclinic | — | — | — | 4.89 |
| Cm (No. 8) | monoclinic | — | — | — | 2.96 |
| C2/m (No. 12) | monoclinic | — | — | — | 4.21 |
| P41212 (No. 92) | tetragonal | — | — | — | 3.37 |
| P4/mmm (No. 123) | tetragonal | — | — | — | 4.17 |
| P41212 (No. 92) | tetragonal | — | — | — | 3.49 |
| P41212 (No. 92) | tetragonal | — | — | — | 3.44 |
| P4/mmm (No. 123) | tetragonal | — | — | — | 4.18 |
Applications
Where ZnP4 is used.
Frequently Asked Questions
Common questions about ZnP4, answered from cross-validated data.
What is ZnP4?
ZnP4 is a metastable semiconducting compound composed of zinc and phosphorus that is primarily studied for its unique structural and electronic properties.
What is ZnP4 used for?
What is the band gap of ZnP4?
Is ZnP4 a metal, semiconductor, or insulator?
Is ZnP4 thermodynamically stable?
What is the crystal structure of ZnP4?
How many polymorphs of ZnP4 are known?
What elements does ZnP4 contain?
Where does the data for ZnP4 come from?
How It Compares
As a metastable binary phosphide, ZnP4 occupies a specialized niche in materials science. Unlike more stable, widely utilized zinc phosphides, this compound represents a more complex structural variant that allows researchers to explore the limits of phosphorus-rich semiconductor chemistry.
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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