PO3
Phosphorus trioxide is a reactive inorganic compound that serves as a chemical intermediate in the synthesis of various phosphorus-containing substances. It is primarily utilized in industrial chemistry for the production of specialized organophosphorus compounds and as a reagent in organic synthesis.
Key Properties
Cross-validated computational properties for PO3, 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.
Reported Structures
Lowest-energy structures reported for PO3, 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. |
|---|---|---|---|---|---|
| Cmce (No. 64) | orthorhombic | 0.58 | 0.2037 | -7.004 | 1.34 |
| C222 (No. 21) | Orthorhombic | — | — | — | 4.87 |
| Immm (No. 71) | Orthorhombic | — | — | — | 4.12 |
| Imm2 (No. 44) | Orthorhombic | — | — | — | 3.52 |
| Amm2 (No. 38) | Orthorhombic | — | — | — | 3.94 |
| Cmcm (No. 63) | Orthorhombic | — | — | — | 3.33 |
| P1 (No. 1) | Triclinic | — | — | — | 2.77 |
| P-62m (No. 189) | Hexagonal | — | — | — | 2.98 |
| C222 (No. 21) | Orthorhombic | — | — | — | 3.40 |
| P63/mmc (No. 194) | Hexagonal | — | — | — | 2.46 |
| P63/mmc (No. 194) | Hexagonal | — | — | — | 3.22 |
| C2/m (No. 12) | Monoclinic | — | — | — | 3.34 |
Applications
Where PO3 is used.
Frequently Asked Questions
Common questions about PO3, answered from cross-validated data.
What is PO3?
Phosphorus trioxide is a reactive inorganic compound that serves as a chemical intermediate in the synthesis of various phosphorus-containing substances. It is primarily utilized in industrial chemistry for the production of specialized organophosphorus compounds and as a reagent in organic synthesis.
What is PO3 used for?
What is the band gap of PO3?
Is PO3 a metal, semiconductor, or insulator?
Is PO3 thermodynamically stable?
What is the crystal structure of PO3?
What is the density of PO3?
How many polymorphs of PO3 are known?
What elements does PO3 contain?
Where does the data for PO3 come from?
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- mpaloe — Data from mpaloe.
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