Zr
Zirconium · Zr-metal
Zirconium is a stable, metallic element widely recognized for its high corrosion resistance and critical role in demanding industrial and nuclear applications.
About Zirconium
Zirconium is a lustrous, silvery-gray transition metal characterized by its metallic electronic structure and inherent thermodynamic stability. It is a robust material that maintains its integrity under extreme conditions, making it a foundational element in high-performance metallurgy.
Due to its remarkable ability to withstand harsh chemical environments, this metal is essential in specialized engineering sectors. Its stability and physical properties allow it to serve as a critical component where reliability and material longevity are paramount.
Key Properties
Cross-validated computational properties for Zirconium, aggregated across 6 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 Zr. 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 Zr, 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. |
|---|---|---|---|---|---|
| P63/mmc (No. 194) | hexagonal | 0.00 | 0.0000 | 0.001 | — |
| Fm-3m (No. 225) | cubic | 0.00 | 0.0000 | 0.036 | — |
| Fm-3m (No. 225) | cubic | 0.00 | 0.0000 | 0.035 | — |
| Im-3m (No. 229) | cubic | 0.00 | 0.0000 | 0.073 | — |
| P63/mmc (No. 194) | hexagonal | 0.00 | 0.0000 | -22.750 | 6.45 |
| P6/mmm (No. 191) | hexagonal | 0.00 | 0.0000 | 0.336 | — |
| Ibam (No. 72) | orthorhombic | 0.00 | 0.0000 | 0.017 | — |
| — | — | 0.00 | 0.0000 | 0.000 | — |
| P63/mmc (No. 194) | hexagonal | 0.00 | 0.0000 | 0.000 | — |
| Im-3m (No. 229) | cubic | 0.00 | 0.0000 | 0.073 | — |
| — | — | 0.00 | 0.0001 | 0.000 | — |
| — | — | 0.00 | 0.0005 | 0.000 | — |
Applications
Where Zirconium is used.
Frequently Asked Questions
Common questions about Zirconium, answered from cross-validated data.
What is Zr?
Zirconium is a stable, metallic element widely recognized for its high corrosion resistance and critical role in demanding industrial and nuclear applications.
What is Zr used for?
What is the band gap of Zr?
Is Zr a metal, semiconductor, or insulator?
Is Zr thermodynamically stable?
What is the crystal structure of Zr?
How many polymorphs of Zr are known?
What elements does Zr contain?
Where does the data for Zr come from?
How It Compares
As a pure elemental metal, Zirconium serves as the primary reference point for its own class of zirconium-based alloys and compounds, setting the standard for the corrosion resistance and structural durability that define the utility of its derivatives.
Data sources & attribution
- 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)
- 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)
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