O
Oxygen · O2, dioxygen
Oxygen is a highly reactive and essential chemical element that acts as a primary oxidant in both biological and industrial processes.
About Oxygen
Oxygen is a fundamental elemental substance that plays a critical role in atmospheric chemistry and biological respiration. As a thermodynamically stable species, it serves as the primary oxidant in countless chemical reactions and industrial cycles. Its electronic character allows it to participate in diverse bonding arrangements, making it one of the most reactive and essential elements in the periodic table. With extensive structural data available across multiple databases, it remains a cornerstone of materials science and chemical research. The compound is widely utilized in medical support, aerospace propulsion, and high-temperature metallurgy. Its ability to support combustion and facilitate oxidation makes it indispensable for energy production and chemical synthesis on a global scale.
Key Properties
Cross-validated computational properties for Oxygen, 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 O. 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 O, 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. |
|---|---|---|---|---|---|
| C2/m (No. 12) | monoclinic | 2.71 | 0.0000 | -5.973 | 1.80 |
| R-3c (No. 167) | trigonal | 2.18 | 0.0000 | 0.969 | — |
| C2/m (No. 12) | monoclinic | 1.55 | 0.0000 | 0.076 | — |
| C2/m (No. 12) | monoclinic | 1.51 | 0.0000 | 0.076 | — |
| C2/m (No. 12) | monoclinic | 1.33 | 0.0000 | -4.948 | 1.97 |
| C2/m (No. 12) | monoclinic | 1.28 | 0.0000 | 0.080 | — |
| R-3m (No. 166) | trigonal | 1.21 | 0.0000 | 0.083 | — |
| C2/m (No. 12) | monoclinic | 1.13 | 0.0000 | 0.000 | — |
| C2/m (No. 12) | monoclinic | 1.13 | 0.0000 | 0.000 | — |
| Pbca (No. 61) | orthorhombic | 1.00 | 0.0000 | 0.446 | — |
| Cmme (No. 67) | orthorhombic | 0.94 | 0.0000 | -0.012 | — |
| Cmcm (No. 63) | orthorhombic | 0.59 | 0.0000 | 0.454 | — |
Synthesis Routes
Literature-extracted synthesis procedures targeting O.
Applications
Where Oxygen is used.
Frequently Asked Questions
Common questions about Oxygen, answered from cross-validated data.
What is O?
Oxygen is a highly reactive and essential chemical element that acts as a primary oxidant in both biological and industrial processes.
What is O used for?
What is the band gap of O?
Is O a metal, semiconductor, or insulator?
Is O thermodynamically stable?
What is the crystal structure of O?
What is the density of O?
How many polymorphs of O are known?
How is O synthesized?
What elements does O contain?
Where does the data for O come from?
How It Compares
As a fundamental elemental building block, oxygen defines the standard for oxidation states and reactivity against which other materials are measured, standing as a uniquely stable and essential component of the natural world.
Data sources & attribution
- materials_project — Data from the Materials Project (materialsproject.org). Cite: Jain et al., APL Materials 1, 011002 (2013). (CC-BY-4.0)
- jarvis — Data from JARVIS (jarvis.nist.gov), NIST. Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020). (LicenseRef-US-Gov-PD)
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