ZnSeO3
zinc selenite
ZnSeO3 is a stable, insulating zinc selenite compound frequently studied for its potential roles in specialized catalytic applications.
About zinc selenite
ZnSeO3 is a thermodynamically stable inorganic compound that exists on the convex hull, indicating robust structural integrity. As a wide-gap insulator, it possesses distinct electronic characteristics that differentiate it from more conductive metallic oxides within the broader catalyst research landscape. Its structural diversity is highlighted by numerous reported configurations across major materials databases. This compound serves as a critical subject in the study of non-metallic oxide catalysts. Its stability makes it a reliable candidate for investigating fundamental catalytic mechanisms where insulating behavior is required to prevent unwanted charge carrier interference during chemical transformations.
Key Properties
Cross-validated computational properties for zinc selenite, 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 ZnSeO3. 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 ZnSeO3, 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. |
|---|---|---|---|---|---|
| — | — | 4.23 | 0.0000 | -1.326 | — |
| Pbca (No. 61) | orthorhombic | 4.13 | 0.0000 | -1.168 | — |
| Pbca (No. 61) | orthorhombic | 3.92 | 0.0000 | -5.422 | 4.74 |
| Pnma (No. 62) | orthorhombic | 3.66 | 0.0214 | -1.146 | — |
| — | — | 3.67 | 0.0567 | -1.270 | — |
| — | — | 3.40 | 0.0618 | -1.265 | — |
| Pnma (No. 62) | orthorhombic | 3.44 | 0.0621 | -5.360 | 5.30 |
| — | — | 3.30 | 0.1218 | -1.205 | — |
| — | — | 0.00 | 0.5184 | -0.808 | — |
| Pbca (No. 61) | orthorhombic | — | — | — | 4.77 |
| Pnma (No. 62) | orthorhombic | — | — | — | 5.30 |
| Pnma (No. 62) | orthorhombic | — | — | — | 5.72 |
Applications
Where zinc selenite is used.
Frequently Asked Questions
Common questions about zinc selenite, answered from cross-validated data.
What is ZnSeO3?
ZnSeO3 is a stable, insulating zinc selenite compound frequently studied for its potential roles in specialized catalytic applications.
What is ZnSeO3 used for?
What is the band gap of ZnSeO3?
Is ZnSeO3 a metal, semiconductor, or insulator?
Is ZnSeO3 thermodynamically stable?
What is the crystal structure of ZnSeO3?
How many polymorphs of ZnSeO3 are known?
What elements does ZnSeO3 contain?
Where does the data for ZnSeO3 come from?
How It Compares
Within the spinel oxide catalysts class.
Unlike the highly conductive transition metal oxides like CuO or NiO, ZnSeO3 functions as an insulator, placing it in a different electronic category than the metallic-like LaNiO3. While it shares the oxide framework common to structural standards like MgAl2O4 or Al2O3, its inclusion of selenium significantly alters its electronic profile compared to simpler binary oxides like ZnO.
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)
- 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)
- 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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