Be2Nb3
This compound is a binary intermetallic material composed of beryllium and niobium. It is primarily studied in the context of materials science research for its structural properties and potential behavior in extreme environments.
BeNb
Overview
Key Properties
Cross-validated computational properties for Be2Nb3, aggregated across 4 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.
0.000 eV/atom
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.
On hull (stable)
3 DFT sources
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
37
4 databases, 12 space groups
Crystallography
Reported Structures
Lowest-energy structures reported for Be2Nb3, 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. |
|---|---|---|---|---|---|
| P4/mbm (No. 127) | tetragonal | 0.00 | 0.0000 | -7.691 | 6.85 |
| P-4m2 (No. 115) | Tetragonal | — | — | — | 4.94 |
| P-6m2 (No. 187) | Hexagonal | — | — | — | 5.66 |
| P-6m2 (No. 187) | Hexagonal | — | — | — | 6.02 |
| C2/m (No. 12) | Monoclinic | — | — | — | 6.01 |
| C2/m (No. 12) | Monoclinic | — | — | — | 6.52 |
| C2/m (No. 12) | Monoclinic | — | — | — | 6.62 |
| Cm (No. 8) | Monoclinic | — | — | — | 4.35 |
| Cm (No. 8) | Monoclinic | — | — | — | 4.75 |
| Cm (No. 8) | Monoclinic | — | — | — | 4.76 |
| P4/mbm (No. 127) | Tetragonal | — | — | — | 6.85 |
| P-1 (No. 2) | Triclinic | — | — | — | 8.17 |
Uses
Applications
Where Be2Nb3 is used.
Materials science researchFundamental condensed matter physics studies
Reference
Frequently Asked Questions
Common questions about Be2Nb3, answered from cross-validated data.
What is Be2Nb3?
This compound is a binary intermetallic material composed of beryllium and niobium. It is primarily studied in the context of materials science research for its structural properties and potential behavior in extreme environments.
More questions
What is Be2Nb3 used for?
Be2Nb3 is used in materials science research and fundamental condensed matter physics studies.
What is the band gap of Be2Nb3?
Be2Nb3 is computed to be metallic (no band gap) in the reported DFT structures.
Is Be2Nb3 a metal, semiconductor, or insulator?
Computed band structures report no gap, so it is metallic.
Is Be2Nb3 thermodynamically stable?
Yes — Be2Nb3 sits on the convex hull (energy above hull 0 eV/atom), i.e. on hull (stable).
What is the crystal structure of Be2Nb3?
The lowest-energy reported polymorph of Be2Nb3 is tetragonal symmetry, space group P4/mbm (No. 127).
What is the density of Be2Nb3?
The computed density of the ground-state structure of Be2Nb3 is 6.85 g/cm³.
How many polymorphs of Be2Nb3 are known?
37 structures of Be2Nb3 are reported across 4 databases, spanning 12 distinct space groups.
What elements does Be2Nb3 contain?
Be2Nb3 contains Be and Nb (2 elements).
Where does the data for Be2Nb3 come from?
Be2Nb3 data is cross-referenced from materials_project, mpaloe, jarvis, aflow.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- mpaloe — Data from mpaloe.
- jarvis — Data from JARVIS (NIST). Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020).
- aflow — Data from AFLOW. Cite: Curtarolo et al., Comp. Mater. Sci. 58, 218 (2012).
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