BC2N
BC2N has a DFT band gap of 0.73–2.47 eV across 20 reported structures in 9 space groups. Cross-validated across 4 computational databases.
At a glance
Key Properties
Cross-validated computational properties for BC2N, 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.
0.73–2.47 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.
0.538 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.
20
4 databases, 9 space groups
Validation
Cross-Source DFT Agreement
How well independent DFT databases agree on the thermodynamics of BC2N. Tight agreement means computed properties can be trusted without re-running calculations.
Agreement ScoreA normalized confidence score summarizing how closely independent DFT databases agree. Higher scores mean tighter cross-source agreement.
1.00 / 1.00
Trust tier: medium
Hull SpreadDifference between the highest and lowest energy-above-hull values reported by comparable sources. Smaller spread means less thermodynamic disagreement.
0.000 eV
EAH spread across sources
Sources ComparedNumber and names of computational sources with comparable entries for this formula.
2
jarvis, materials_project
Space Group ConsensusWhether independent sources predict the same crystal symmetry for the lowest-energy structure.
All match
Reference
Frequently Asked Questions
Common questions about BC2N, answered from cross-validated data.
What is the band gap of BC2N?
BC2N has a DFT-computed band gap of 0.73–2.47 eV across 20 reported structures.
More questions
Is BC2N a metal, semiconductor, or insulator?
With a band gap up to 2.47 eV it is a semiconductor.
Is BC2N thermodynamically stable?
BC2N has a lowest energy above hull of 0.538 eV/atom (above hull).
How many polymorphs of BC2N are known?
20 structures of BC2N are reported across 4 databases, spanning 9 distinct space groups.
What elements does BC2N contain?
BC2N contains B, C, and N (3 elements).
Where does the data for BC2N come from?
BC2N data is cross-referenced from latticegraph.
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Related Compounds
Other Nitride Semiconductors in the database.
Data sources & attribution
- latticegraph — Lattice Graph Materials Intelligence Platform
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