P3Ir
P3Ir has a DFT band gap of 0.08 eV across 42 reported structures in 17 space groups. Cross-validated across 3 computational databases.
At a glance
Key Properties
Cross-validated computational properties for P3Ir, 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.
0.08 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.
0.000 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.
On hull (stable)
2 DFT sources
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
42
3 databases, 17 space groups
Reference
Frequently Asked Questions
Common questions about P3Ir, answered from cross-validated data.
What is the band gap of P3Ir?
P3Ir has a DFT-computed band gap of 0.08 eV across 42 reported structures.
More questions
Is P3Ir a metal, semiconductor, or insulator?
With a near-zero band gap it behaves as a (semi)metal.
Is P3Ir thermodynamically stable?
Yes — P3Ir sits on the convex hull (energy above hull 0 eV/atom), i.e. on hull (stable).
How many polymorphs of P3Ir are known?
42 structures of P3Ir are reported across 3 databases, spanning 17 distinct space groups.
What elements does P3Ir contain?
P3Ir contains Ir and P (2 elements).
Where does the data for P3Ir come from?
P3Ir data is cross-referenced from latticegraph.
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Related Compounds
Other Platinum-Group Alloy Catalysts in the database.
Data sources & attribution
- latticegraph — Lattice Graph Materials Intelligence Platform
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