ZnSeO4
zinc selenate
ZnSeO4 is a stable, semiconducting zinc selenate compound utilized in catalytic and materials science research.
About zinc selenate
ZnSeO4 is a thermodynamically stable compound that occupies a key position on the convex hull of its phase space. As a semiconducting member of the spinel oxide catalyst family, it exhibits structural characteristics that make it a subject of interest for researchers investigating electronic and catalytic performance.
Its utility is derived from its stable crystalline framework, which supports diverse structural configurations. With numerous reported structures across major databases, it serves as a versatile candidate for materials design in catalysis and solid-state electronic applications.
Key Properties
Cross-validated computational properties for zinc selenate, 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 ZnSeO4. 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 ZnSeO4, 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. |
|---|---|---|---|---|---|
| — | — | 2.38 | 0.0000 | -1.160 | — |
| Pnma (No. 62) | orthorhombic | 2.09 | 0.0000 | -5.448 | 4.63 |
| Cmcm (No. 63) | orthorhombic | 1.84 | 0.0017 | -5.446 | 4.75 |
| — | — | 2.09 | 0.0091 | -1.151 | — |
| Pnma (No. 62) | orthorhombic | 2.32 | 0.0216 | -0.954 | — |
| Cmcm (No. 63) | orthorhombic | 2.09 | 0.0217 | -0.953 | — |
| — | — | 2.38 | 0.0380 | -1.122 | — |
| Pmn21 (No. 31) | orthorhombic | 2.09 | 0.0492 | -5.399 | 4.67 |
| Pmn21 (No. 31) | orthorhombic | 2.34 | 0.0520 | -0.923 | — |
| — | — | 2.83 | 0.0847 | -1.075 | — |
| Pnma (No. 62) | orthorhombic | 1.71 | 0.0953 | -5.352 | 4.66 |
| — | — | 2.35 | 0.1637 | -0.996 | — |
Applications
Where zinc selenate is used.
Frequently Asked Questions
Common questions about zinc selenate, answered from cross-validated data.
What is ZnSeO4?
ZnSeO4 is a stable, semiconducting zinc selenate compound utilized in catalytic and materials science research.
What is ZnSeO4 used for?
What is the band gap of ZnSeO4?
Is ZnSeO4 a metal, semiconductor, or insulator?
Is ZnSeO4 thermodynamically stable?
What is the crystal structure of ZnSeO4?
What is the density of ZnSeO4?
How many polymorphs of ZnSeO4 are known?
What elements does ZnSeO4 contain?
Where does the data for ZnSeO4 come from?
How It Compares
Within the spinel oxide catalysts class.
Within the broader class of spinel oxides and related metal oxides, ZnSeO4 distinguishes itself from simpler binary oxides like ZnO or NiO by its more complex anionic framework. While materials like MgAl2O4 represent classic spinel structures, ZnSeO4 offers a unique electronic profile compared to the transition-metal-rich perovskites such as LaNiO3 or LaMnO3, providing a distinct alternative for specialized catalytic pathways.
Related Compounds
Other Spinel Oxide Catalysts in the database.
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)
- 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)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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