PO3

Phosphorus trioxide is a semiconducting binary oxide characterized by its thermodynamic metastability and structural diversity.

OP
Crystal structure of PO3
Ground-state structure · Materials Project
Overview

About PO3

Phosphorus trioxide is a binary compound composed of phosphorus and oxygen that exhibits semiconducting electronic properties. Its structural landscape is notably diverse, with many reported configurations identified in computational databases.

Because this material is found above the convex hull, it is considered thermodynamically unstable under standard conditions. This metastability makes it a subject of significant interest for researchers investigating phase transitions and synthesis pathways for non-equilibrium materials.

At a glance

Key Properties

Cross-validated computational properties for PO3, aggregated across 3 databases.

Band Gap

0.58 eV
Range across DFT structures

Energy Above Hull

0.204 eV/atom
Best (lowest) across sources

Stability

Above hull
1 DFT source

Structures

80
3 databases, 21 space groups
Synthesis

Synthesis Routes

Literature-extracted synthesis procedures targeting PO3.

Solid State
Procedure available · ceder_solid_state
Solid State
Procedure available · ceder_solid_state
Solid State
Procedure available · ceder_solid_state
Solid State
Procedure available · ceder_solid_state
Solid State
Procedure available · ceder_solid_state
Solid State
Procedure available · ceder_solid_state
Uses

Applications

Where PO3 is used.

Fundamental materials science researchComputational chemistry modelingStudy of non-equilibrium phase synthesis
Intellectual Property

Patent Landscape

1 patent reference PO3 or close compositional variants.

PatentTitleAssigneeGranted
4239523Method for manufacturing phosphatic fertilizers having a high concentration, particularly calcium metaphosphat——
Reference

Frequently Asked Questions

Common questions about PO3, answered from cross-validated data.

What is PO3?

Phosphorus trioxide is a semiconducting binary oxide characterized by its thermodynamic metastability and structural diversity.

More questions
What is PO3 used for?
PO3 is used in fundamental materials science research, computational chemistry modeling, and study of non-equilibrium phase synthesis.
What is the band gap of PO3?
PO3 has a DFT-computed band gap of 0.58 eV across 80 reported structures.
Is PO3 a metal, semiconductor, or insulator?
With a band gap up to 0.58 eV it is a semiconductor.
Is PO3 thermodynamically stable?
PO3 has a lowest energy above hull of 0.204 eV/atom (above hull).
How many polymorphs of PO3 are known?
80 structures of PO3 are reported across 3 databases, spanning 21 distinct space groups.
How is PO3 synthesized?
Literature-reported routes for PO3 include solid state (10 procedures documented).
What elements does PO3 contain?
PO3 contains O and P (2 elements).
Where does the data for PO3 come from?
PO3 data is cross-referenced from latticegraph.
Comparison

How It Compares

As a distinct phosphorus-oxygen composition, this compound represents a specific stoichiometry within the broader family of phosphorus oxides, serving as a reference point for understanding the structural complexity and energetic landscape of non-stable oxide phases.

Data sources & attribution
  • latticegraph — Lattice Graph Materials Intelligence Platform

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