Au2Zn1Zr1
This intermetallic compound consists of gold, zinc, and zirconium. It is primarily utilized in materials science research to study the structural properties and phase stability of ternary metallic systems.
AuZnZr
Overview
Key Properties
Cross-validated computational properties for Au2Zn1Zr1, 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.
0.70 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.
0.000 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.
On hull (stable)
1 DFT source
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
27
2 databases, 15 space groups
Crystallography
Reported Structures
Lowest-energy structures reported for Au2Zn1Zr1, 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. |
|---|---|---|---|---|---|
| Fm-3m (No. 225) | cubic | 0.00 | 0.0000 | -33.727 | 12.85 |
| Immm (No. 71) | orthorhombic | 0.70 | 2.0061 | -31.721 | 0.91 |
| Pm (No. 6) | — | — | — | — | — |
| P4/mmm (No. 123) | — | — | — | — | — |
| I4/mmm (No. 139) | — | — | — | — | — |
| Pmm2 (No. 25) | — | — | — | — | — |
| Fm-3m (No. 225) | — | — | — | — | — |
| P4/mmm (No. 123) | — | — | — | — | — |
| P2/m (No. 10) | — | — | — | — | — |
| P2/m (No. 10) | — | — | — | — | — |
| F-43m (No. 216) | — | — | — | — | — |
| P4mm (No. 99) | — | — | — | — | — |
Uses
Applications
Where Au2Zn1Zr1 is used.
Materials science researchFundamental crystallographic studies
Reference
Frequently Asked Questions
Common questions about Au2Zn1Zr1, answered from cross-validated data.
What is Au2Zn1Zr1?
This intermetallic compound consists of gold, zinc, and zirconium. It is primarily utilized in materials science research to study the structural properties and phase stability of ternary metallic systems.
What is Au2Zn1Zr1 used for?
Au2Zn1Zr1 is used in materials science research and fundamental crystallographic studies.
What is the band gap of Au2Zn1Zr1?
Au2Zn1Zr1 has a DFT-computed band gap of 0.70 eV across 27 reported structures.
Is Au2Zn1Zr1 a metal, semiconductor, or insulator?
With a band gap up to 0.70 eV it is a semiconductor.
Is Au2Zn1Zr1 thermodynamically stable?
Yes — Au2Zn1Zr1 sits on the convex hull (energy above hull 0 eV/atom), i.e. on hull (stable).
What is the crystal structure of Au2Zn1Zr1?
The lowest-energy reported polymorph of Au2Zn1Zr1 is cubic symmetry, space group Fm-3m (No. 225).
What is the density of Au2Zn1Zr1?
The computed density of the ground-state structure of Au2Zn1Zr1 is 12.85 g/cm³.
How many polymorphs of Au2Zn1Zr1 are known?
27 structures of Au2Zn1Zr1 are reported across 2 databases, spanning 15 distinct space groups.
What elements does Au2Zn1Zr1 contain?
Au2Zn1Zr1 contains Au, Zn, and Zr (3 elements).
Where does the data for Au2Zn1Zr1 come from?
Au2Zn1Zr1 data is cross-referenced from materials_project, aflow.
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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