B2Zr2
B2Zr2 has a DFT band gap of Metallic / not reported across 38 reported structures in 13 space groups. Cross-validated across 4 computational databases.
At a glance
Key Properties
Cross-validated computational properties for B2Zr2, aggregated across 4 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.
0.330 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
2 DFT sources
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
38
4 databases, 13 space groups
Reference
Frequently Asked Questions
Common questions about B2Zr2, answered from cross-validated data.
What is the band gap of B2Zr2?
B2Zr2 is computed to be metallic (no band gap) in the reported DFT structures.
More questions
Is B2Zr2 a metal, semiconductor, or insulator?
Computed band structures report no gap, so it is metallic.
Is B2Zr2 thermodynamically stable?
B2Zr2 has a lowest energy above hull of 0.330 eV/atom (above hull).
How many polymorphs of B2Zr2 are known?
38 structures of B2Zr2 are reported across 4 databases, spanning 13 distinct space groups.
What elements does B2Zr2 contain?
B2Zr2 contains B and Zr (2 elements).
Where does the data for B2Zr2 come from?
B2Zr2 data is cross-referenced from latticegraph.
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Related Compounds
Other Ultra-High-Temperature Ceramics in the database.
Data sources & attribution
- latticegraph — Lattice Graph Materials Intelligence Platform
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