Be2Fe
Be2Fe is a stable metallic intermetallic compound formed from beryllium and iron.
About Be2Fe
Be2Fe is a binary intermetallic compound composed of beryllium and iron. As a thermodynamically stable phase located on the convex hull, it represents a robust structural arrangement of these elements that persists under standard conditions. Its metallic electronic character suggests high conductivity, typical of transition metal-beryllide systems. The compound is notable for its structural diversity, with numerous reported configurations across various databases. This complexity highlights its significance in fundamental materials research, where understanding the bonding and phase stability of beryllium-rich alloys is essential for specialized engineering applications.
Key Properties
Cross-validated computational properties for Be2Fe, aggregated across 5 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 Be2Fe. 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 Be2Fe, 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 | 0.00 | 0.0000 | -0.269 | — |
| P63/mmc (No. 194) | hexagonal | 0.00 | 0.0000 | -5.594 | 4.75 |
| — | — | 0.00 | 0.0000 | -0.275 | — |
| — | — | 0.00 | 0.0086 | -0.266 | — |
| — | — | 0.00 | 0.7637 | 0.489 | — |
| — | — | 0.00 | 2.5485 | 2.273 | — |
| Cmcm (No. 63) | orthorhombic | — | — | — | 4.89 |
| Cmcm (No. 63) | orthorhombic | — | — | — | 4.90 |
| P1 (No. 1) | triclinic | — | — | — | 3.13 |
| P4/nmm (No. 129) | tetragonal | — | — | — | 2.89 |
| C2/m (No. 12) | monoclinic | — | — | — | 4.02 |
| Cmme (No. 67) | orthorhombic | — | — | — | 2.31 |
Applications
Where Be2Fe is used.
Frequently Asked Questions
Common questions about Be2Fe, answered from cross-validated data.
What is Be2Fe?
Be2Fe is a stable metallic intermetallic compound formed from beryllium and iron.
What is Be2Fe used for?
What is the band gap of Be2Fe?
Is Be2Fe a metal, semiconductor, or insulator?
Is Be2Fe thermodynamically stable?
What is the crystal structure of Be2Fe?
How many polymorphs of Be2Fe are known?
What elements does Be2Fe contain?
Where does the data for Be2Fe come from?
How It Compares
As a stable intermetallic phase, Be2Fe serves as a foundational example of beryllium-iron interaction. Within the broader context of binary intermetallics, it demonstrates the capacity for these elements to form well-defined, persistent structures that are highly favored energetically.
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)
- materials_project — Data from the Materials Project (materialsproject.org). Cite: Jain et al., APL Materials 1, 011002 (2013). (CC-BY-4.0)
- 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)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
- cod — Data from the Crystallography Open Database (crystallography.net/cod/). Cite: Grazulis et al., J. Appl. Cryst. 42, 726 (2009). (CC0-1.0)
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