O5Y2Zr
O5Y2Zr has a DFT band gap of Metallic / not reported across 1 reported structure in 1 space group; its reference structure is orthorhombic (Pnma (No. 62)). Cross-validated across 1 computational databases.
Key Properties
Cross-validated computational properties for O5Y2Zr, aggregated across 1 database.
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 O5Y2Zr. Tight agreement means computed properties can be trusted without re-running calculations.
No independent DFT source reports a hull energy for O5Y2Zr yet, so cross-source agreement can't be assessed.
Reported Structures
Lowest-energy structures reported for O5Y2Zr, 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. |
|---|---|---|---|---|---|
| Pnma (No. 62) | orthorhombic | — | — | 0.000 | — |
Synthesis Routes
Literature-extracted synthesis procedures targeting O5Y2Zr.
Frequently Asked Questions
Common questions about O5Y2Zr, answered from cross-validated data.
What is the band gap of O5Y2Zr?
The reported DFT structures of O5Y2Zr show no band gap. Standard DFT often misses gaps (especially in transition-metal oxides), so this is not proof the real material is a metal.
Is O5Y2Zr a metal, semiconductor, or insulator?
What is the crystal structure of O5Y2Zr?
How is O5Y2Zr synthesized?
What elements does O5Y2Zr contain?
Where does the data for O5Y2Zr come from?
Related Compounds
Other Fluorite Oxide-Ion Conductors in the database.
Data sources & attribution
- nomad — Data from NOMAD (nomad-lab.eu). Cite: Draxl & Scheffler, J. Phys. Mater. 2, 036001 (2019). (CC-BY-4.0)
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