Zr2AlC
Zr2AlC has a DFT band gap of Metallic / not reported across 6 reported structures in 1 space group. Cross-validated across 3 computational databases.
At a glance
Key Properties
Cross-validated computational properties for Zr2AlC, 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.
Metallic / not reported
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.
0.038 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.
Metastable
2 DFT sources
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
6
3 databases, 1 space group
Reference
Frequently Asked Questions
Common questions about Zr2AlC, answered from cross-validated data.
What is the band gap of Zr2AlC?
Zr2AlC is computed to be metallic (no band gap) in the reported DFT structures.
More questions
Is Zr2AlC a metal, semiconductor, or insulator?
Computed band structures report no gap, so it is metallic.
Is Zr2AlC thermodynamically stable?
Zr2AlC has a lowest energy above hull of 0.038 eV/atom (metastable).
How many polymorphs of Zr2AlC are known?
6 structures of Zr2AlC are reported across 3 databases, spanning 1 distinct space group.
What elements does Zr2AlC contain?
Zr2AlC contains Al, C, and Zr (3 elements).
Where does the data for Zr2AlC come from?
Zr2AlC data is cross-referenced from latticegraph.
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Related Compounds
Other MAX Phases in the database.
Data sources & attribution
- latticegraph — Lattice Graph Materials Intelligence Platform
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