O6Y2Zr2
O6Y2Zr2 has a DFT band gap of 0.43–0.56 eV across 12 reported structures in 6 space groups; its lowest-energy polymorph is monoclinic (C2 (No. 5)). Cross-validated across 2 computational databases.
At a glance
Key Properties
Cross-validated computational properties for O6Y2Zr2, aggregated across 2 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.
0.43–0.56 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.
0.082 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.
Metastable
1 DFT source
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
12
2 databases, 6 space groups
Crystallography
Reported Structures
Lowest-energy structures reported for O6Y2Zr2, 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. |
|---|---|---|---|---|---|
| C2 (No. 5) | monoclinic | 0.43 | 0.0818 | -9.625 | 5.30 |
| I212121 (No. 24) | orthorhombic | 0.56 | 0.1239 | -9.583 | 5.26 |
| R-3 (No. 148) | — | — | — | — | — |
| R-3c (No. 167) | — | — | — | — | — |
| I4/mcm (No. 140) | — | — | — | — | — |
| R3c (No. 161) | — | — | — | — | — |
| R3c (No. 161) | — | — | — | — | — |
| I4/mcm (No. 140) | — | — | — | — | — |
| R-3c (No. 167) | — | — | — | — | — |
| R-3 (No. 148) | — | — | — | — | — |
| R3c (No. 161) | — | — | — | — | — |
| R3c (No. 161) | — | — | — | — | — |
Reference
Frequently Asked Questions
Common questions about O6Y2Zr2, answered from cross-validated data.
What is the band gap of O6Y2Zr2?
O6Y2Zr2 has a DFT-computed band gap of 0.43–0.56 eV across 12 reported structures.
More questions
Is O6Y2Zr2 a metal, semiconductor, or insulator?
With a band gap up to 0.56 eV it is a semiconductor.
Is O6Y2Zr2 thermodynamically stable?
O6Y2Zr2 has a lowest energy above hull of 0.082 eV/atom (metastable).
What is the crystal structure of O6Y2Zr2?
The lowest-energy reported polymorph of O6Y2Zr2 is monoclinic symmetry, space group C2 (No. 5).
What is the density of O6Y2Zr2?
The computed density of the ground-state structure of O6Y2Zr2 is 5.30 g/cm³.
How many polymorphs of O6Y2Zr2 are known?
12 structures of O6Y2Zr2 are reported across 2 databases, spanning 6 distinct space groups.
What elements does O6Y2Zr2 contain?
O6Y2Zr2 contains O, Y, and Zr (3 elements).
Where does the data for O6Y2Zr2 come from?
O6Y2Zr2 data is cross-referenced from materials_project, aflow.
Explore
Related Compounds
Other Fluorite Oxide-Ion Conductors 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).
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