Zn2As2O7
Zn2As2O7 is a stable, semiconducting arsenate oxide used in research for advanced catalytic applications.
About Zn2As2O7
Zn2As2O7 is a thermodynamically stable arsenate oxide that functions as a semiconductor. Its structural configuration allows it to serve as a specialized component in catalytic systems where precise electronic properties are required for surface reactivity.
This compound is valued for its stability, which ensures consistent performance in demanding chemical environments. As a member of the broader oxide catalyst family, it is studied for its potential to facilitate specific redox processes and molecular transformations.
Key Properties
Cross-validated computational properties for Zn2As2O7, 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 Zn2As2O7. 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 Zn2As2O7, 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. |
|---|---|---|---|---|---|
| Pbcm (No. 57) | orthorhombic | 2.14 | 0.0000 | -5.973 | 4.12 |
| C2/m (No. 12) | monoclinic | 2.02 | 0.0000 | -1.367 | — |
| — | — | 1.99 | 0.0040 | -1.560 | — |
| C2/c (No. 15) | monoclinic | 1.86 | 0.0131 | -5.960 | 4.60 |
| — | — | 2.11 | 0.0209 | -1.543 | — |
| C2/m (No. 12) | monoclinic | 1.77 | 0.0271 | -5.946 | 4.75 |
| C2/c (No. 15) | monoclinic | — | — | — | 4.89 |
| — | — | — | — | — | 4.89 |
| — | — | — | — | — | 4.97 |
| C2/m (No. 12) | monoclinic | — | — | — | 4.75 |
| C2/m (No. 12) | monoclinic | — | — | — | 5.19 |
| C2/m (No. 12) | monoclinic | — | — | — | 4.92 |
Applications
Where Zn2As2O7 is used.
Frequently Asked Questions
Common questions about Zn2As2O7, answered from cross-validated data.
What is Zn2As2O7?
Zn2As2O7 is a stable, semiconducting arsenate oxide used in research for advanced catalytic applications.
What is Zn2As2O7 used for?
What is the band gap of Zn2As2O7?
Is Zn2As2O7 a metal, semiconductor, or insulator?
Is Zn2As2O7 thermodynamically stable?
What is the crystal structure of Zn2As2O7?
What is the density of Zn2As2O7?
How many polymorphs of Zn2As2O7 are known?
What elements does Zn2As2O7 contain?
Where does the data for Zn2As2O7 come from?
How It Compares
Within the spinel oxide catalysts class.
Unlike the simple binary oxides such as ZnO or NiO, Zn2As2O7 features a more complex polyanionic framework that influences its catalytic behavior. While it shares the oxide classification with materials like MgAl2O4, its unique arsenic-based coordination environment distinguishes its electronic landscape from the more common aluminate or transition metal perovskite structures like LaAlO3.
Related Compounds
Other Spinel Oxide Catalysts in the database.
Data sources & attribution
- materials_project — Data from the Materials Project (materialsproject.org). Cite: Jain et al., APL Materials 1, 011002 (2013). (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)
- 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)
- cod — Data from the Crystallography Open Database (crystallography.net/cod/). Cite: Grazulis et al., J. Appl. Cryst. 42, 726 (2009). (CC0-1.0)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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