BeZnO2
BeZnO2 is a metastable semiconducting oxide compound studied for its potential utility in catalytic applications.
About BeZnO2
BeZnO2 is a complex oxide belonging to the spinel-related class of materials. Characterized by its semiconducting electronic nature, it represents a unique intersection of beryllium and zinc chemistry within an oxide framework. Its metastable thermodynamic state makes it an intriguing subject for fundamental materials research and synthesis studies.
As a member of the broader family of spinel oxide catalysts, this compound is investigated for its potential to facilitate specific chemical transformations. Its structural configuration, supported by multiple reported crystalline arrangements, allows for diverse interactions in catalytic environments where electronic tuning is essential for performance.
Key Properties
Cross-validated computational properties for BeZnO2, 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 BeZnO2. 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 BeZnO2, 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. |
|---|---|---|---|---|---|
| I-42d (No. 122) | tetragonal | 2.97 | 0.0417 | -2.270 | — |
| — | — | 2.94 | 0.0474 | -2.260 | — |
| I-42d (No. 122) | tetragonal | 2.66 | 0.0486 | -6.122 | 4.75 |
| — | — | 2.35 | 0.1672 | -2.140 | — |
| P-1 (No. 2) | triclinic | — | — | — | 4.04 |
| P-1 (No. 2) | triclinic | — | — | — | 3.69 |
| P-1 (No. 2) | triclinic | — | — | — | 3.85 |
Applications
Where BeZnO2 is used.
Frequently Asked Questions
Common questions about BeZnO2, answered from cross-validated data.
What is BeZnO2?
BeZnO2 is a metastable semiconducting oxide compound studied for its potential utility in catalytic applications.
What is BeZnO2 used for?
What is the band gap of BeZnO2?
Is BeZnO2 a metal, semiconductor, or insulator?
Is BeZnO2 thermodynamically stable?
What is the crystal structure of BeZnO2?
How many polymorphs of BeZnO2 are known?
What elements does BeZnO2 contain?
Where does the data for BeZnO2 come from?
How It Compares
Within the spinel oxide catalysts class.
Unlike the highly stable and widely utilized binary oxides such as ZnO or Al2O3, BeZnO2 exists in a metastable state, presenting distinct challenges and opportunities for synthesis compared to the more conventional spinel structures like MgAl2O4 or the perovskite-type oxides such as LaAlO3.
Related Compounds
Other Spinel Oxide Catalysts in the database.
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)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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