Be3N2
beryllium nitride · beryllium(II) nitride
Beryllium nitride is a stable, insulating binary compound of beryllium and nitrogen used in advanced materials research.
About beryllium nitride
Beryllium nitride is a robust, thermodynamically stable binary compound composed of beryllium and nitrogen. As a wide-band-gap insulator, it exhibits distinct electronic properties that make it a subject of significant interest in materials science research.
With a high number of reported structures across various databases, this compound is well-characterized. Its inherent stability and insulating nature position it as a candidate for specialized applications requiring high-performance dielectric materials.
Key Properties
Cross-validated computational properties for beryllium nitride, aggregated across 6 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 Be3N2. 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 Be3N2, 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 | 3.61 | 0.0000 | -1.248 | — |
| — | — | 3.52 | 0.0000 | -1.157 | — |
| Ia-3 (No. 206) | cubic | 3.31 | 0.0000 | -6.796 | 2.72 |
| R3m (No. 160) | trigonal | 3.05 | 0.0203 | -1.228 | — |
| P63/mmc (No. 194) | hexagonal | 3.33 | 0.0315 | -6.765 | 2.68 |
| R3m (No. 160) | trigonal | 2.77 | 0.0533 | -6.743 | 2.69 |
| P-3m1 (No. 164) | trigonal | 4.63 | 0.1944 | -1.053 | — |
| P-3m1 (No. 164) | trigonal | 4.27 | 0.2081 | -6.588 | 2.85 |
| P-3m1 (No. 164) | trigonal | 4.27 | — | -6.444 | 2.85 |
| R3m (No. 160) | trigonal | 2.76 | — | -6.603 | 2.67 |
| Cm (No. 8) | monoclinic | — | — | — | 2.66 |
| Cm (No. 8) | monoclinic | — | — | — | 2.16 |
Applications
Where beryllium nitride is used.
Frequently Asked Questions
Common questions about beryllium nitride, answered from cross-validated data.
What is Be3N2?
Beryllium nitride is a stable, insulating binary compound of beryllium and nitrogen used in advanced materials research.
What is Be3N2 used for?
What is the band gap of Be3N2?
Is Be3N2 a metal, semiconductor, or insulator?
Is Be3N2 thermodynamically stable?
What is the crystal structure of Be3N2?
What is the density of Be3N2?
How many polymorphs of Be3N2 are known?
What elements does Be3N2 contain?
Where does the data for Be3N2 come from?
How It Compares
As a unique binary nitride, beryllium nitride serves as a foundational reference point for understanding the structural and electronic behavior of beryllium-based ceramics, representing a stable configuration within its chemical system.
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)
- aflow — Data from AFLOW (aflow.org). Cite: Curtarolo et al., Comp. Mater. Sci. 58, 218 (2012). (CC-BY-4.0)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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