ZnAs
ZnAs is a semiconducting zinc-arsenic compound that is theoretically stable enough to be synthesized for research purposes.
About ZnAs
ZnAs is a binary semiconducting material composed of zinc and arsenic. Its electronic character positions it as a subject of interest for those studying specialized semiconductor properties and potential optoelectronic integration.
As a near-hull compound, it is considered likely synthesizable under controlled laboratory conditions. The significant volume of reported structural data suggests that this material is a well-documented candidate for further experimental investigation in materials science.
Key Properties
Cross-validated computational properties for ZnAs, 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 ZnAs. 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 ZnAs, 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. |
|---|---|---|---|---|---|
| Pbca (No. 61) | orthorhombic | 0.28 | 0.0000 | -0.138 | — |
| — | — | 0.44 | 0.0181 | -0.133 | — |
| Pbca (No. 61) | orthorhombic | 0.30 | 0.0192 | -3.091 | 5.98 |
| — | — | 0.00 | 0.1393 | -0.012 | — |
| — | — | 0.00 | 0.1774 | 0.026 | — |
| — | — | 0.00 | 0.1979 | 0.047 | — |
| — | — | 0.00 | 0.2004 | 0.049 | — |
| — | — | 0.00 | 0.2012 | 0.050 | — |
| — | — | 0.00 | 0.2111 | 0.060 | — |
| — | — | 0.00 | 0.2173 | 0.066 | — |
| — | — | 0.00 | 0.2234 | 0.072 | — |
| — | — | 0.00 | 0.2243 | 0.073 | — |
Applications
Where ZnAs is used.
Frequently Asked Questions
Common questions about ZnAs, answered from cross-validated data.
What is ZnAs?
ZnAs is a semiconducting zinc-arsenic compound that is theoretically stable enough to be synthesized for research purposes.
What is ZnAs used for?
What is the band gap of ZnAs?
Is ZnAs a metal, semiconductor, or insulator?
Is ZnAs thermodynamically stable?
What is the crystal structure of ZnAs?
How many polymorphs of ZnAs are known?
What elements does ZnAs contain?
Where does the data for ZnAs come from?
How It Compares
As a unique binary phase, ZnAs represents a distinct stoichiometry within the zinc-arsenic system, serving as a foundational reference point for understanding the structural diversity and electronic behavior of related metal-pnictide semiconductors.
Data sources & attribution
- jarvis — Data from JARVIS (jarvis.nist.gov), NIST. Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020). (LicenseRef-US-Gov-PD)
- 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)
- materials_project — Data from the Materials Project (materialsproject.org). Cite: Jain et al., APL Materials 1, 011002 (2013). (CC-BY-4.0)
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