Au1Zn2Zr1
This is a ternary intermetallic compound composed of gold, zinc, and zirconium. It is primarily studied in materials science research for its unique structural properties and potential behavior in specialized alloy systems.
AuZnZr
Overview
Key Properties
Cross-validated computational properties for Au1Zn2Zr1, 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.
0.25 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.
2.249 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.
Above hull
1 DFT source
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
26
2 databases, 15 space groups
Crystallography
Reported Structures
Lowest-energy structures reported for Au1Zn2Zr1, 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. |
|---|---|---|---|---|---|
| Immm (No. 71) | orthorhombic | 0.25 | 2.2495 | -20.970 | 0.73 |
| Fm-3m (No. 225) | — | — | — | — | — |
| P4mm (No. 99) | — | — | — | — | — |
| F-43m (No. 216) | — | — | — | — | — |
| P4mm (No. 99) | — | — | — | — | — |
| P4/mmm (No. 123) | — | — | — | — | — |
| Fm-3m (No. 225) | — | — | — | — | — |
| Pmmm (No. 47) | — | — | — | — | — |
| Cm (No. 8) | — | — | — | — | — |
| I-4m2 (No. 119) | — | — | — | — | — |
| Pmmm (No. 47) | — | — | — | — | — |
| C2/m (No. 12) | — | — | — | — | — |
Uses
Applications
Where Au1Zn2Zr1 is used.
Materials science researchFundamental crystallographic studiesAlloy development
Reference
Frequently Asked Questions
Common questions about Au1Zn2Zr1, answered from cross-validated data.
What is Au1Zn2Zr1?
This is a ternary intermetallic compound composed of gold, zinc, and zirconium. It is primarily studied in materials science research for its unique structural properties and potential behavior in specialized alloy systems.
What is Au1Zn2Zr1 used for?
Au1Zn2Zr1 is used in materials science research, fundamental crystallographic studies, and alloy development.
What is the band gap of Au1Zn2Zr1?
Au1Zn2Zr1 has a DFT-computed band gap of 0.25 eV across 26 reported structures.
Is Au1Zn2Zr1 a metal, semiconductor, or insulator?
With a band gap up to 0.25 eV it is a semiconductor.
Is Au1Zn2Zr1 thermodynamically stable?
Au1Zn2Zr1 has a lowest energy above hull of 2.249 eV/atom (above hull).
What is the crystal structure of Au1Zn2Zr1?
The lowest-energy reported polymorph of Au1Zn2Zr1 is orthorhombic symmetry, space group Immm (No. 71).
What is the density of Au1Zn2Zr1?
The computed density of the ground-state structure of Au1Zn2Zr1 is 0.73 g/cm³.
How many polymorphs of Au1Zn2Zr1 are known?
26 structures of Au1Zn2Zr1 are reported across 2 databases, spanning 15 distinct space groups.
What elements does Au1Zn2Zr1 contain?
Au1Zn2Zr1 contains Au, Zn, and Zr (3 elements).
Where does the data for Au1Zn2Zr1 come from?
Au1Zn2Zr1 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).
Analyze Au1Zn2Zr1 in the Lattice Graph platform
Polymorph comparison, confidence scoring, supply-chain risk, and patent monitoring — across 53 integrated data sources.
Explore the Platform →