O2Zn1
O2Zn1 has a DFT band gap of 1.27–2.16 eV across 22 reported structures in 13 space groups; its lowest-energy polymorph is cubic (Pa-3 (No. 205)). Cross-validated across 3 computational databases.
At a glance
Key Properties
Cross-validated computational properties for O2Zn1, 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.
1.27–2.16 eV
Range across DFT structures
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.
0.135 eV/atom
Best (lowest) across sources
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.
Above hull
1 DFT source
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
22
3 databases, 13 space groups
Crystallography
Reported Structures
Lowest-energy structures reported for O2Zn1, 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. |
|---|---|---|---|---|---|
| Pa-3 (No. 205) | cubic | 2.16 | 0.1355 | -4.777 | 5.31 |
| P212121 (No. 19) | orthorhombic | 1.27 | 0.1678 | -4.745 | 5.15 |
| P-3m1 (No. 164) | trigonal | 0.00 | 0.4592 | -4.453 | 4.69 |
| P21 (No. 4) | monoclinic | 0.00 | 0.4605 | -4.452 | 4.79 |
| Pnma (No. 62) | orthorhombic | 0.00 | 0.4669 | -4.446 | 4.99 |
| Immm (No. 71) | orthorhombic | 0.00 | 0.8112 | -4.101 | 3.80 |
| R-3m (No. 166) | — | — | — | — | — |
| No. 0 | unknown | — | — | — | 0.47 |
| R-3m (No. 166) | — | — | — | — | — |
| C2/m (No. 12) | — | — | — | — | — |
| C2/m (No. 12) | — | — | — | — | — |
| R-3m (No. 166) | — | — | — | — | — |
Reference
Frequently Asked Questions
Common questions about O2Zn1, answered from cross-validated data.
What is the band gap of O2Zn1?
O2Zn1 has a DFT-computed band gap of 1.27–2.16 eV across 22 reported structures.
More questions
Is O2Zn1 a metal, semiconductor, or insulator?
With a band gap up to 2.16 eV it is a semiconductor.
Is O2Zn1 thermodynamically stable?
O2Zn1 has a lowest energy above hull of 0.135 eV/atom (above hull).
What is the crystal structure of O2Zn1?
The lowest-energy reported polymorph of O2Zn1 is cubic symmetry, space group Pa-3 (No. 205).
What is the density of O2Zn1?
The computed density of the ground-state structure of O2Zn1 is 5.31 g/cm³.
How many polymorphs of O2Zn1 are known?
22 structures of O2Zn1 are reported across 3 databases, spanning 13 distinct space groups.
What elements does O2Zn1 contain?
O2Zn1 contains O and Zn (2 elements).
Where does the data for O2Zn1 come from?
O2Zn1 data is cross-referenced from materials_project, aflow, cod.
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Related Compounds
Other Spinel Oxide Catalysts in the database.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- aflow — Data from AFLOW. Cite: Curtarolo et al., Comp. Mater. Sci. 58, 218 (2012).
- cod — Data from the Crystallography Open Database. Cite: Grazulis et al., Nucleic Acids Res. 40, D420 (2012).
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