HfZr
HfZr is a metallic intermetallic compound composed of hafnium and zirconium that is considered a viable candidate for experimental synthesis.
About HfZr
HfZr is a metallic intermetallic compound formed from the transition metals hafnium and zirconium. As a metallic system, it exhibits characteristic electronic conductivity and is recognized for its structural versatility within the periodic table. Its composition leverages the chemical similarities between its constituent elements, which occupy the same group and share analogous bonding behaviors.
This compound is considered a near-hull phase, indicating it is thermodynamically accessible and likely synthesizable under appropriate experimental conditions. With a significant number of reported structures across various databases, it remains a subject of interest for researchers investigating the phase stability and structural evolution of hafnium-zirconium alloys.
Key Properties
Cross-validated computational properties for HfZr, aggregated across 5 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 HfZr. 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 HfZr, 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. |
|---|---|---|---|---|---|
| P-6m2 (No. 187) | hexagonal | 0.00 | 0.0000 | -0.013 | — |
| P-6m2 (No. 187) | hexagonal | 0.00 | 0.0005 | -0.013 | — |
| P-6m2 (No. 187) | hexagonal | 0.00 | 0.0036 | -33.947 | 9.79 |
| P-6m2 (No. 187) | hexagonal | 0.00 | 0.0135 | -0.000 | — |
| — | — | 0.00 | 0.0180 | -0.000 | — |
| — | — | 0.00 | 0.0191 | 0.001 | — |
| — | — | 0.00 | 0.0194 | 0.001 | — |
| — | — | 0.00 | 0.0195 | 0.001 | — |
| — | — | 0.00 | 0.0196 | 0.001 | — |
| — | — | 0.00 | 0.0197 | 0.001 | — |
| — | — | 0.00 | 0.0198 | 0.001 | — |
| — | — | 0.00 | 0.0199 | 0.001 | — |
Applications
Where HfZr is used.
Frequently Asked Questions
Common questions about HfZr, answered from cross-validated data.
What is HfZr?
HfZr is a metallic intermetallic compound composed of hafnium and zirconium that is considered a viable candidate for experimental synthesis.
What is HfZr used for?
What is the band gap of HfZr?
Is HfZr a metal, semiconductor, or insulator?
Is HfZr thermodynamically stable?
What is the crystal structure of HfZr?
How many polymorphs of HfZr are known?
What elements does HfZr contain?
Where does the data for HfZr come from?
How It Compares
As a binary alloy of two closely related group four transition metals, HfZr represents a fundamental system for studying solid-solution behavior and intermetallic phase formation, serving as a baseline for understanding the broader landscape of hafnium-zirconium materials science.
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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