BeGeN2
BeGeN2 is a stable, wide-gap insulating ternary nitride with potential utility in advanced electronic and optical technologies.
About BeGeN2
BeGeN2 is a complex ternary nitride that exhibits a wide-gap insulating electronic character. Its position on the thermodynamic convex hull indicates high stability, making it a robust candidate for materials research where structural integrity is paramount.
As a member of the emerging class of ternary nitrides, this compound is of significant interest for its potential applications in high-performance electronics and photonics. Its insulating nature and structural stability provide a foundation for exploring new functional materials in demanding environments.
Key Properties
Cross-validated computational properties for BeGeN2, 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 BeGeN2. 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 BeGeN2, 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. |
|---|---|---|---|---|---|
| Pna21 (No. 33) | orthorhombic | 3.52 | 0.0000 | -0.764 | — |
| — | — | 3.51 | 0.0000 | -0.725 | — |
| Pna21 (No. 33) | orthorhombic | 3.39 | 0.0000 | -7.062 | 4.94 |
Applications
Where BeGeN2 is used.
Frequently Asked Questions
Common questions about BeGeN2, answered from cross-validated data.
What is BeGeN2?
BeGeN2 is a stable, wide-gap insulating ternary nitride with potential utility in advanced electronic and optical technologies.
What is BeGeN2 used for?
What is the band gap of BeGeN2?
Is BeGeN2 a metal, semiconductor, or insulator?
Is BeGeN2 thermodynamically stable?
What is the crystal structure of BeGeN2?
How many polymorphs of BeGeN2 are known?
What elements does BeGeN2 contain?
Where does the data for BeGeN2 come from?
How It Compares
As a relatively specialized ternary nitride, BeGeN2 represents a unique structural architecture within the broader landscape of beryllium-germanium-nitrogen systems. While many similar ternary nitrides are still being characterized, its confirmed thermodynamic stability marks it as a reliable reference point for future studies into this material family.
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)
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