BN2
BN2 has a DFT band gap of Metallic / not reported across 87 reported structures in 20 space groups; its lowest-energy polymorph is Monoclinic (C2/m (No. 12)). Cross-validated across 2 computational databases.
At a glance
Key Properties
Cross-validated computational properties for BN2, 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.
87
2 databases, 20 space groups
Crystallography
Reported Structures
Lowest-energy structures reported for BN2, 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. |
|---|---|---|---|---|---|
| C2/m (No. 12) | Monoclinic | — | — | — | 2.48 |
| P4/mmm (No. 123) | Tetragonal | — | — | — | 2.88 |
| P4/mmm (No. 123) | Tetragonal | — | — | — | 3.26 |
| P6/mmm (No. 191) | Hexagonal | — | — | — | 3.53 |
| P1 (No. 1) | Triclinic | — | — | — | 2.59 |
| Cm (No. 8) | Monoclinic | — | — | — | 3.17 |
| C2/m (No. 12) | Monoclinic | — | — | — | 3.35 |
| C2/m (No. 12) | Monoclinic | — | — | — | 2.93 |
| P1 (No. 1) | Triclinic | — | — | — | 2.73 |
| I4/mcm (No. 140) | Tetragonal | — | — | — | 3.93 |
| Cm (No. 8) | Monoclinic | — | — | — | 2.91 |
| C2/m (No. 12) | Monoclinic | — | — | — | 2.68 |
Reference
Frequently Asked Questions
Common questions about BN2, answered from cross-validated data.
What is the band gap of BN2?
BN2 is computed to be metallic (no band gap) in the reported DFT structures.
More questions
Is BN2 a metal, semiconductor, or insulator?
Computed band structures report no gap, so it is metallic.
What is the crystal structure of BN2?
The lowest-energy reported polymorph of BN2 is Monoclinic symmetry, space group C2/m (No. 12).
What is the density of BN2?
The computed density of the ground-state structure of BN2 is 2.48 g/cm³.
How many polymorphs of BN2 are known?
87 structures of BN2 are reported across 2 databases, spanning 20 distinct space groups.
What elements does BN2 contain?
BN2 contains B and N (2 elements).
Where does the data for BN2 come from?
BN2 data is cross-referenced from mpaloe.
Explore
Related Compounds
Other Nitride Semiconductors in the database.
Data sources & attribution
- mpaloe — Data from mpaloe.
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