Li3BN2
lithium boron nitride
Li3BN2 is a stable, wide-band-gap ternary nitride semiconductor composed of lithium, boron, and nitrogen.
About lithium boron nitride
Li3BN2 is a thermodynamically stable ternary nitride semiconductor characterized by its wide-band-gap insulating behavior. As a member of the complex nitride family, it represents a unique structural arrangement of lithium, boron, and nitrogen that maintains stability on the convex hull.
This material is of significant interest in materials science due to its distinct electronic structure. Its stability and composition make it a subject of ongoing investigation for potential applications in solid-state ionics and advanced semiconductor device development.
Key Properties
Cross-validated computational properties for lithium boron nitride, 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.
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.
Cross-Source DFT Agreement
How well independent DFT databases agree on the thermodynamics of Li3BN2. 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.
Hull SpreadDifference between the highest and lowest energy-above-hull values reported by comparable sources. Smaller spread means less thermodynamic disagreement.
Sources ComparedNumber and names of computational sources with comparable entries for this formula.
Space Group ConsensusWhether independent sources predict the same crystal symmetry for the lowest-energy structure.
Reported Structures
Lowest-energy structures reported for Li3BN2, 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. |
|---|---|---|---|---|---|
| P21/c (No. 14) | monoclinic | 3.75 | 0.0000 | -1.006 | — |
| — | — | 3.67 | 0.0000 | -0.917 | — |
| P21/c (No. 14) | monoclinic | 3.37 | 0.0000 | -6.467 | 1.79 |
| P42/mnm (No. 136) | tetragonal | 3.78 | 0.0015 | -1.005 | — |
| I41/amd (No. 141) | tetragonal | 3.42 | 0.0026 | -1.004 | — |
| — | — | 3.63 | 0.0029 | -0.914 | — |
| I41/amd (No. 141) | tetragonal | 3.30 | 0.0031 | -6.464 | 1.74 |
| — | — | 3.71 | 0.0033 | -0.914 | — |
| P42/mnm (No. 136) | tetragonal | 3.45 | 0.0045 | -6.463 | 1.80 |
| P42212 (No. 94) | tetragonal | — | — | — | 1.75 |
| P42/mnm (No. 136) | tetragonal | — | — | — | 1.75 |
| Pm (No. 6) | monoclinic | — | — | — | 1.20 |
Applications
Where lithium boron nitride is used.
Frequently Asked Questions
Common questions about lithium boron nitride, answered from cross-validated data.
What is Li3BN2?
Li3BN2 is a stable, wide-band-gap ternary nitride semiconductor composed of lithium, boron, and nitrogen.
What is Li3BN2 used for?
What is the band gap of Li3BN2?
Is Li3BN2 a metal, semiconductor, or insulator?
Is Li3BN2 thermodynamically stable?
What is the crystal structure of Li3BN2?
What is the density of Li3BN2?
How many polymorphs of Li3BN2 are known?
What elements does Li3BN2 contain?
Where does the data for Li3BN2 come from?
How It Compares
Within the nitride semiconductors class.
Unlike the binary III-nitrides such as GaN, InN, or AlN, which are widely utilized in optoelectronics, Li3BN2 incorporates lithium to create a more complex ternary framework. While simple binary nitrides like BN are often studied for their extreme thermal and mechanical properties, Li3BN2 offers a different chemical landscape that bridges the gap between traditional semiconductor nitrides and lithium-containing ionic conductors.
Related Compounds
Other Nitride Semiconductors in the database.
Data sources & attribution
- jarvis — Data from JARVIS (jarvis.nist.gov), NIST. Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020). (LicenseRef-US-Gov-PD)
- oqmd — Data from the OQMD (oqmd.org). Cite: Saal et al., JOM 65, 1501 (2013); Kirklin et al., npj Comp. Mater. 1, 15010 (2015). (CC-BY-4.0)
- materials_project — Data from the Materials Project (materialsproject.org). Cite: Jain et al., APL Materials 1, 011002 (2013). (CC-BY-4.0)
- cod — Data from the Crystallography Open Database (crystallography.net/cod/). Cite: Grazulis et al., J. Appl. Cryst. 42, 726 (2009). (CC0-1.0)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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