ZrInAu
ZrInAu is a stable, semiconducting ternary intermetallic compound composed of zirconium, indium, and gold.
About ZrInAu
ZrInAu is a ternary intermetallic compound composed of zirconium, indium, and gold. As a thermodynamically stable phase residing on the convex hull, it represents a robust structural configuration that has been identified across multiple crystallographic databases. Its electronic character is defined as semiconducting, marking it as a material of interest for fundamental studies in solid-state physics and electronic structure design. The existence of several reported structures highlights its structural versatility and the complexity of its atomic arrangement. This compound serves as a valuable subject for researchers investigating the interplay between transition metals and post-transition elements in stable crystalline frameworks.
Key Properties
Cross-validated computational properties for ZrInAu, aggregated across 3 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 ZrInAu. 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 ZrInAu, 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. |
|---|---|---|---|---|---|
| — | — | 0.63 | 0.0000 | -0.476 | — |
| F-43m (No. 216) | cubic | 0.53 | 0.0000 | -0.491 | — |
| F-43m (No. 216) | cubic | 0.44 | 0.0000 | -32.595 | 9.88 |
| — | — | 0.00 | 0.4704 | -0.006 | — |
| — | — | 0.00 | 0.4942 | 0.018 | — |
| F-43m (No. 216) | cubic | — | — | — | 9.63 |
| F-43m (No. 216) | cubic | — | — | — | 9.88 |
| F-43m (No. 216) | cubic | — | — | — | 10.22 |
Applications
Where ZrInAu is used.
Frequently Asked Questions
Common questions about ZrInAu, answered from cross-validated data.
What is ZrInAu?
ZrInAu is a stable, semiconducting ternary intermetallic compound composed of zirconium, indium, and gold.
What is ZrInAu used for?
What is the band gap of ZrInAu?
Is ZrInAu a metal, semiconductor, or insulator?
Is ZrInAu thermodynamically stable?
What is the crystal structure of ZrInAu?
How many polymorphs of ZrInAu are known?
What elements does ZrInAu contain?
Where does the data for ZrInAu come from?
How It Compares
As a unique ternary intermetallic, ZrInAu occupies a distinct position in materials science where its stability and semiconducting nature provide a baseline for understanding similar multi-element systems. While it currently stands as a singular study in this context, it exemplifies the class of stable, semiconducting intermetallics that bridge the gap between metallic conductors and traditional insulators.
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)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
Analyze ZrInAu in the Lattice Graph platform
Polymorph comparison, confidence scoring, supply-chain risk, and patent monitoring — across 85 source databases.
Explore the Platform →