BeO2
BeO2 is an insulating, thermodynamically unstable compound of beryllium and oxygen that features a wide electronic band gap.
About BeO2
BeO2 is an insulating compound composed of beryllium and oxygen. As a wide-band-gap material, it exhibits electronic properties characteristic of highly resistive inorganic substances. Its structural landscape is notably diverse, with a vast array of reported configurations across crystalline databases.
Despite the significant number of structural arrangements identified for this stoichiometry, the compound resides above the thermodynamic hull. This positioning suggests that BeO2 is generally unstable under standard conditions, representing a complex subject for fundamental materials research.
Key Properties
Cross-validated computational properties for BeO2, 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 BeO2. 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 BeO2, 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. |
|---|---|---|---|---|---|
| P212121 (No. 19) | orthorhombic | 3.24 | 0.4878 | -6.126 | 2.41 |
| P21 (No. 4) | monoclinic | 0.00 | 0.6298 | -6.800 | 2.19 |
| P21 (No. 4) | monoclinic | 0.00 | 0.6368 | -5.977 | 1.84 |
| P212121 (No. 19) | orthorhombic | 0.00 | 0.6428 | -5.971 | 1.85 |
| P21 (No. 4) | monoclinic | 0.31 | 0.7115 | -5.902 | 1.79 |
| C2/m (No. 12) | Monoclinic | — | — | — | 2.34 |
| P-1 (No. 2) | Triclinic | — | — | — | 2.88 |
| P-1 (No. 2) | Triclinic | — | — | — | 2.80 |
| Cm (No. 8) | Monoclinic | — | — | — | 3.94 |
| C2 (No. 5) | Monoclinic | — | — | — | 3.03 |
| P-62m (No. 189) | Hexagonal | — | — | — | 3.62 |
| P-1 (No. 2) | Triclinic | — | — | — | 1.93 |
Frequently Asked Questions
Common questions about BeO2, answered from cross-validated data.
What is BeO2?
BeO2 is an insulating, thermodynamically unstable compound of beryllium and oxygen that features a wide electronic band gap.
What is the band gap of BeO2?
Is BeO2 a metal, semiconductor, or insulator?
Is BeO2 thermodynamically stable?
What is the crystal structure of BeO2?
What is the density of BeO2?
How many polymorphs of BeO2 are known?
What elements does BeO2 contain?
Where does the data for BeO2 come from?
How It Compares
As a unique inorganic composition, BeO2 stands apart as a highly studied, yet thermodynamically challenging, member of the beryllium-oxygen system. Unlike more common, stable oxides, its tendency to exist above the hull makes it a distinct case study in the synthesis and stability limits of light-element compounds.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- mpaloe — Data from mpaloe.
- cod — Data from the Crystallography Open Database. Cite: Grazulis et al., Nucleic Acids Res. 40, D420 (2012).
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