ZrZn2Au
ZrZn2Au has a DFT band gap of 0.25 eV across 2 reported structures in 2 space groups. Cross-validated across 2 computational databases.
AuZnZr
At a glance
Key Properties
Cross-validated computational properties for ZrZn2Au, 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.
2
2 databases, 2 space groups
Reference
Frequently Asked Questions
Common questions about ZrZn2Au, answered from cross-validated data.
What is the band gap of ZrZn2Au?
ZrZn2Au has a DFT-computed band gap of 0.25 eV across 2 reported structures.
More questions
Is ZrZn2Au a metal, semiconductor, or insulator?
With a band gap up to 0.25 eV it is a semiconductor.
Is ZrZn2Au thermodynamically stable?
ZrZn2Au has a lowest energy above hull of 2.249 eV/atom (above hull).
How many polymorphs of ZrZn2Au are known?
2 structures of ZrZn2Au are reported across 2 databases, spanning 2 distinct space groups.
What elements does ZrZn2Au contain?
ZrZn2Au contains Au, Zn, and Zr (3 elements).
Where does the data for ZrZn2Au come from?
ZrZn2Au data is cross-referenced from latticegraph.
Reading
Related Research
Data sources & attribution
- latticegraph — Lattice Graph Materials Intelligence Platform
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