P2O3
phosphorus trioxide · phosphorous oxide, phosphorus(III) oxide
Phosphorus trioxide is a metastable insulating oxide of phosphorus used primarily as a chemical intermediate in industrial synthesis.
About phosphorus trioxide
Phosphorus trioxide is a metastable inorganic compound that serves as a key chemical intermediate. Characterized by its insulating electronic nature, it plays a vital role in the synthesis of various phosphorus-based derivatives and chemical reagents.
Due to its specific structural properties and reactivity, this compound is primarily utilized in industrial chemical manufacturing. Its behavior as a wide-band-gap material highlights its distinct electronic profile compared to more conductive phosphorus allotropes.
Key Properties
Cross-validated computational properties for phosphorus trioxide, 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 P2O3. 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 P2O3, 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. |
|---|---|---|---|---|---|
| — | — | 3.47 | 0.0798 | -1.855 | — |
| P21/m (No. 11) | monoclinic | 3.82 | 0.0836 | -1.601 | — |
| P21/m (No. 11) | monoclinic | 3.84 | 0.0976 | -7.095 | 1.89 |
| Fmmm (No. 69) | orthorhombic | — | — | — | 3.58 |
| P1 (No. 1) | triclinic | — | — | — | 3.35 |
| P21/m (No. 11) | monoclinic | — | — | — | 2.02 |
| Pm (No. 6) | monoclinic | — | — | — | 4.83 |
| Cm (No. 8) | monoclinic | — | — | — | 4.97 |
| P4/mmm (No. 123) | tetragonal | — | — | — | 2.64 |
| P4/mmm (No. 123) | tetragonal | — | — | — | 2.69 |
| P21/m (No. 11) | monoclinic | — | — | — | 1.94 |
| C2/m (No. 12) | monoclinic | — | — | — | 3.24 |
Applications
Where phosphorus trioxide is used.
Frequently Asked Questions
Common questions about phosphorus trioxide, answered from cross-validated data.
What is P2O3?
Phosphorus trioxide is a metastable insulating oxide of phosphorus used primarily as a chemical intermediate in industrial synthesis.
What is P2O3 used for?
What is the band gap of P2O3?
Is P2O3 a metal, semiconductor, or insulator?
Is P2O3 thermodynamically stable?
What is the crystal structure of P2O3?
How many polymorphs of P2O3 are known?
What elements does P2O3 contain?
Where does the data for P2O3 come from?
How It Compares
As a metastable oxide, phosphorus trioxide occupies a unique position in the phosphorus-oxygen system, serving as a primary precursor for phosphorous acid rather than acting as a stable end-product like its higher-valence counterparts.
Data sources & attribution
- 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)
- 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)
- 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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