BiIrSe
BiIrSe has a DFT band gap of 0.53 eV across 3 reported structures in 1 space group. Cross-validated across 2 computational databases.
Key Properties
Cross-validated computational properties for BiIrSe, 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.
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.
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.
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
Frequently Asked Questions
Common questions about BiIrSe, answered from cross-validated data.
What is the band gap of BiIrSe?
BiIrSe has a DFT-computed band gap of 0.53 eV across 3 reported structures.
Is BiIrSe a metal, semiconductor, or insulator?
Is BiIrSe thermodynamically stable?
How many polymorphs of BiIrSe are known?
What elements does BiIrSe contain?
Where does the data for BiIrSe come from?
Related Research
A catalog of interpretation errors and compute failure modes from our materials discovery pipeline: thermostat overshoot (625K target / 750K actual), MACE artifacts on perovskites, PBE bandgaps presented without HSE correction, metallic DFPT results, phonon instabilities, 53 files with THz vs cm⁻¹ confusion, and more.
Every single Modal QE DFPT and HSE06 result from our April 2026 GPU compute campaign was an error payload, not usable data. 13 files landed on the volume with status ERROR, PSEUDO_ERROR, SCF_FAILED, DFPT_FAILED, PARSE_ERROR, or NOT_CONVERGED. The honest-null pattern in our ledger is what saved rankings from corruption.
Related Compounds
Other Platinum-Group Alloy Catalysts in the database.
Data sources & attribution
- latticegraph — Lattice Graph Materials Intelligence Platform
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