Be2CuOs
Be2CuOs is a semiconducting ternary compound containing beryllium, copper, and osmium that is currently considered thermodynamically unstable.
About Be2CuOs
Be2CuOs is a complex ternary compound composed of beryllium, copper, and osmium. It exhibits semiconducting electronic behavior, positioning it as a subject of interest for researchers investigating the interplay between light elements and heavy transition metals in solid-state chemistry.
Despite being identified across multiple structural databases, the compound is characterized as being above the thermodynamic hull. This suggests that it may be metastable or difficult to synthesize in pure form, requiring specific conditions to stabilize its crystalline arrangement.
Key Properties
Cross-validated computational properties for Be2CuOs, 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 Be2CuOs. 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 Be2CuOs, 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/mmm (No. 123) | tetragonal | 0.00 | 0.0033 | -0.106 | — |
| P4/mmm (No. 123) | tetragonal | 0.00 | 0.0033 | -0.106 | — |
| I-4m2 (No. 119) | tetragonal | 0.00 | 0.1158 | 0.007 | — |
| — | — | 0.00 | 0.1235 | -0.082 | — |
| P4mm (No. 99) | tetragonal | 0.00 | 0.1448 | 0.036 | — |
| — | — | 0.00 | 0.4367 | 0.232 | — |
| Immm (No. 71) | orthorhombic | 0.00 | 3.0236 | 2.914 | — |
| Immm (No. 71) | orthorhombic | 0.29 | 3.0629 | -2.799 | 0.87 |
Frequently Asked Questions
Common questions about Be2CuOs, answered from cross-validated data.
What is Be2CuOs?
Be2CuOs is a semiconducting ternary compound containing beryllium, copper, and osmium that is currently considered thermodynamically unstable.
What is the band gap of Be2CuOs?
Is Be2CuOs a metal, semiconductor, or insulator?
Is Be2CuOs thermodynamically stable?
What is the crystal structure of Be2CuOs?
How many polymorphs of Be2CuOs are known?
What elements does Be2CuOs contain?
Where does the data for Be2CuOs come from?
Related Research
How It Compares
As a unique ternary phase, Be2CuOs represents an exploratory entry in the landscape of beryllium-based intermetallics. Without direct structural siblings in this specific class, it serves as a distinct case study for how the inclusion of osmium influences the electronic properties of copper-beryllium frameworks.
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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