As2Zn
As2Zn is a stable semiconducting binary compound formed from zinc and arsenic.
About As2Zn
As2Zn is a binary semiconducting material composed of arsenic and zinc. As a thermodynamically stable phase located on the convex hull, it represents a robust crystalline arrangement that is of significant interest for fundamental materials research.
Its semiconducting nature makes it a subject of investigation for electronic and optoelectronic applications. With multiple reported structures across databases, researchers continue to explore its specific configuration to better understand its potential utility in device physics.
Key Properties
Cross-validated computational properties for As2Zn, 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.
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 As2Zn. 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 As2Zn, 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 | 0.22 | 0.0000 | -3.682 | 5.12 |
| P21/c (No. 14) | — | — | — | — | — |
| No. 0 | unknown | — | — | — | 1.28 |
| — | — | — | — | — | 6.35 |
Applications
Where As2Zn is used.
Frequently Asked Questions
Common questions about As2Zn, answered from cross-validated data.
What is As2Zn?
As2Zn is a stable semiconducting binary compound formed from zinc and arsenic.
What is As2Zn used for?
What is the band gap of As2Zn?
Is As2Zn a metal, semiconductor, or insulator?
Is As2Zn thermodynamically stable?
What is the crystal structure of As2Zn?
What is the density of As2Zn?
How many polymorphs of As2Zn are known?
What elements does As2Zn contain?
Where does the data for As2Zn come from?
How It Compares
As a distinct binary phase, As2Zn occupies a unique position in materials science as a stable semiconductor, serving as a foundational reference point for studies involving zinc-arsenic systems.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- nomad — Data from NOMAD. Cite: Draxl & Scheffler, J. Phys. Mater. 2, 036001 (2019).
- cod — Data from the Crystallography Open Database. Cite: Grazulis et al., Nucleic Acids Res. 40, D420 (2012).
- omat24 — Data from OMat24 (Meta FAIR). Cite: Barroso-Luque et al., arXiv 2410.12771 (2024).
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