BN3
BN3 has a DFT band gap of Metallic / not reported across 46 reported structures in 13 space groups; its lowest-energy polymorph is Hexagonal (P63/mmc (No. 194)). Cross-validated across 2 computational databases.
At a glance
Key Properties
Cross-validated computational properties for BN3, 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.
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.
—
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.
Not assessed
2 DFT sources
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
46
2 databases, 13 space groups
Crystallography
Reported Structures
Lowest-energy structures reported for BN3, ranked by energy above hull.
| Space GroupSymmetry classification of the crystal arrangement. The number is the international space-group index. | Crystal SystemBroad lattice family, such as cubic, tetragonal, monoclinic, or triclinic, derived from unit-cell symmetry. | Band Gap (eV)Electronic gap calculated for this specific reported structure, measured in electronvolts. | E above hull (eV/atom)Thermodynamic distance from the convex hull for this structure, normalized per atom. Lower is generally more stable. | E/atom (eV)Computed total energy normalized per atom. Use energy above hull, not this value alone, when comparing stability. | Density (g/cm³)Mass per relaxed crystal volume, reported in grams per cubic centimeter. |
|---|---|---|---|---|---|
| P63/mmc (No. 194) | Hexagonal | — | — | — | 3.36 |
| P1 (No. 1) | Triclinic | — | — | — | 2.38 |
| P1 (No. 1) | Triclinic | — | — | — | 2.76 |
| C2/m (No. 12) | Monoclinic | — | — | — | 3.95 |
| Cm (No. 8) | Monoclinic | — | — | — | 2.54 |
| C2/m (No. 12) | Monoclinic | — | — | — | 3.12 |
| P-3m1 (No. 164) | Trigonal | — | — | — | 4.03 |
| P1 (No. 1) | Triclinic | — | — | — | 2.56 |
| P-3m1 (No. 164) | Trigonal | — | — | — | 3.13 |
| Cm (No. 8) | Monoclinic | — | — | — | 4.17 |
| P-1 (No. 2) | Triclinic | — | — | — | 3.85 |
| P63/mmc (No. 194) | Hexagonal | — | — | — | 2.70 |
Reference
Frequently Asked Questions
Common questions about BN3, answered from cross-validated data.
What is the band gap of BN3?
BN3 is computed to be metallic (no band gap) in the reported DFT structures.
More questions
Is BN3 a metal, semiconductor, or insulator?
Computed band structures report no gap, so it is metallic.
What is the crystal structure of BN3?
The lowest-energy reported polymorph of BN3 is Hexagonal symmetry, space group P63/mmc (No. 194).
What is the density of BN3?
The computed density of the ground-state structure of BN3 is 3.36 g/cm³.
How many polymorphs of BN3 are known?
46 structures of BN3 are reported across 2 databases, spanning 13 distinct space groups.
What elements does BN3 contain?
BN3 contains B and N (2 elements).
Where does the data for BN3 come from?
BN3 data is cross-referenced from mpaloe.
Explore
Related Compounds
Other Nitride Semiconductors in the database.
Data sources & attribution
- mpaloe — Data from mpaloe.
Analyze BN3 in the Lattice Graph platform
Polymorph comparison, confidence scoring, supply-chain risk, and patent monitoring — across 53 integrated data sources.
Explore the Platform →