YZr
YZr is a metallic binary compound consisting of yttrium and zirconium that exhibits metastable characteristics.
About YZr
YZr is a metallic binary compound formed from yttrium and zirconium. As a metallic system, it exhibits characteristic electronic behavior associated with its elemental constituents, lacking a band gap. Its structural complexity is evidenced by a high number of reported configurations across multiple databases. Due to its position relative to the thermodynamic hull, YZr is considered a metastable phase. This suggests that while it can be observed in various structural forms, it may require specific synthesis conditions to stabilize compared to more conventional equilibrium phases.
Key Properties
Cross-validated computational properties for YZr, aggregated across 4 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 YZr. 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 YZr, 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. |
|---|---|---|---|---|---|
| — | — | 0.00 | 0.0452 | 0.045 | — |
| — | — | 0.00 | 0.0577 | 0.058 | — |
| — | — | 0.00 | 0.0605 | 0.060 | — |
| — | — | 0.00 | 0.0630 | 0.063 | — |
| — | — | 0.00 | 0.0644 | 0.064 | — |
| — | — | 0.00 | 0.0674 | 0.067 | — |
| — | — | 0.00 | 0.0678 | 0.068 | — |
| — | — | 0.00 | 0.0679 | 0.068 | — |
| — | — | 0.00 | 0.0720 | 0.072 | — |
| — | — | 0.00 | 0.0733 | 0.073 | — |
| — | — | 0.00 | 0.0766 | 0.077 | — |
| — | — | 0.00 | 0.0788 | 0.079 | — |
Frequently Asked Questions
Common questions about YZr, answered from cross-validated data.
What is YZr?
YZr is a metallic binary compound consisting of yttrium and zirconium that exhibits metastable characteristics.
What is the band gap of YZr?
Is YZr a metal, semiconductor, or insulator?
Is YZr thermodynamically stable?
What is the crystal structure of YZr?
How many polymorphs of YZr are known?
What elements does YZr contain?
Where does the data for YZr come from?
How It Compares
As a binary intermetallic system, YZr represents a unique combination of transition and rare-earth elements. Without established stable siblings in this specific binary class, it serves as a primary subject for investigating the interplay between yttrium and zirconium in metallic lattice configurations.
Data sources & attribution
- 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)
- jarvis — Data from JARVIS (jarvis.nist.gov), NIST. Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020). (LicenseRef-US-Gov-PD)
- materials_project — Data from the Materials Project (materialsproject.org). Cite: Jain et al., APL Materials 1, 011002 (2013). (CC-BY-4.0)
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