O96Zn96
O96Zn96 has a DFT band gap of 0.45–1.28 eV across 27 reported structures in 8 space groups; its lowest-energy polymorph is hexagonal (P63mc (No. 186)). Cross-validated across 3 computational databases.
At a glance
Key Properties
Cross-validated computational properties for O96Zn96, 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.
0.45–1.28 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.
0.000 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.
On hull (stable)
1 DFT source
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
27
3 databases, 8 space groups
Crystallography
Reported Structures
Lowest-energy structures reported for O96Zn96, 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. |
|---|---|---|---|---|---|
| P63mc (No. 186) | hexagonal | 0.72 | 0.0000 | -4.895 | 5.70 |
| F-43m (No. 216) | cubic | 0.63 | 0.0081 | -4.887 | 5.71 |
| P42/mnm (No. 136) | tetragonal | 0.74 | 0.0329 | -4.862 | 5.45 |
| Fm-3m (No. 225) | cubic | 0.72 | 0.1473 | -4.747 | 6.62 |
| P63/mmc (No. 194) | hexagonal | 0.54 | 0.1732 | -4.722 | 6.60 |
| P63/mmc (No. 194) | hexagonal | 0.84 | 0.2240 | -4.671 | 4.05 |
| P1 (No. 1) | triclinic | 1.24 | 0.2448 | -4.650 | 4.98 |
| P1 (No. 1) | triclinic | 1.22 | 0.2470 | -4.648 | 5.11 |
| P1 (No. 1) | triclinic | 1.28 | 0.2489 | -4.646 | 4.83 |
| P63mc (No. 186) | hexagonal | 0.45 | 0.3002 | -4.595 | 5.51 |
| P1 (No. 1) | triclinic | 0.93 | 0.3884 | -4.506 | 4.98 |
| Pm-3m (No. 221) | cubic | 0.00 | 0.7172 | -4.178 | 6.93 |
Reference
Frequently Asked Questions
Common questions about O96Zn96, answered from cross-validated data.
What is the band gap of O96Zn96?
O96Zn96 has a DFT-computed band gap of 0.45–1.28 eV across 27 reported structures.
More questions
Is O96Zn96 a metal, semiconductor, or insulator?
With a band gap up to 1.28 eV it is a semiconductor.
Is O96Zn96 thermodynamically stable?
Yes — O96Zn96 sits on the convex hull (energy above hull 0 eV/atom), i.e. on hull (stable).
What is the crystal structure of O96Zn96?
The lowest-energy reported polymorph of O96Zn96 is hexagonal symmetry, space group P63mc (No. 186).
What is the density of O96Zn96?
The computed density of the ground-state structure of O96Zn96 is 5.70 g/cm³.
How many polymorphs of O96Zn96 are known?
27 structures of O96Zn96 are reported across 3 databases, spanning 8 distinct space groups.
What elements does O96Zn96 contain?
O96Zn96 contains O and Zn (2 elements).
Where does the data for O96Zn96 come from?
O96Zn96 data is cross-referenced from materials_project, cod, nomad.
Explore
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).
- cod — Data from the Crystallography Open Database. Cite: Grazulis et al., Nucleic Acids Res. 40, D420 (2012).
- nomad — Data from NOMAD. Cite: Draxl & Scheffler, J. Phys. Mater. 2, 036001 (2019).
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