Fe1Se1Zr1
Fe1Se1Zr1 has a DFT band gap of 0.09 eV across 11 reported structures in 5 space groups. Cross-validated across 3 computational databases.
At a glance
Key Properties
Cross-validated computational properties for Fe1Se1Zr1, 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.
0.09 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.
0.363 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.
11
3 databases, 5 space groups
Reference
Frequently Asked Questions
Common questions about Fe1Se1Zr1, answered from cross-validated data.
What is the band gap of Fe1Se1Zr1?
Fe1Se1Zr1 has a DFT-computed band gap of 0.09 eV across 11 reported structures.
More questions
Is Fe1Se1Zr1 a metal, semiconductor, or insulator?
With a near-zero band gap it behaves as a (semi)metal.
Is Fe1Se1Zr1 thermodynamically stable?
Fe1Se1Zr1 has a lowest energy above hull of 0.363 eV/atom (above hull).
How many polymorphs of Fe1Se1Zr1 are known?
11 structures of Fe1Se1Zr1 are reported across 3 databases, spanning 5 distinct space groups.
What elements does Fe1Se1Zr1 contain?
Fe1Se1Zr1 contains Fe, Se, and Zr (3 elements).
Where does the data for Fe1Se1Zr1 come from?
Fe1Se1Zr1 data is cross-referenced from latticegraph.
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Related Compounds
Other Iron-Based Superconductors in the database.
Data sources & attribution
- latticegraph — Lattice Graph Materials Intelligence Platform
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