Nd2O8P2
Neodymium phosphate · Neodymium(III) phosphate
Neodymium phosphate is an inorganic compound consisting of neodymium, phosphorus, and oxygen. It is primarily utilized in the development of specialized optical materials and as a precursor for various ceramic applications.
NdOP
Overview
Key Properties
Cross-validated computational properties for Neodymium phosphate, aggregated across 4 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.
5.31–5.68 eV
Range across DFT structures
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.
0.000 eV/atom
Best (lowest) across sources
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.
On hull (stable)
2 DFT sources
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
8
4 databases, 4 space groups
Crystallography
Reported Structures
Lowest-energy structures reported for Nd2O8P2, 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. |
|---|---|---|---|---|---|
| P21/c (No. 14) | monoclinic | 5.68 | 0.0000 | -8.446 | 5.42 |
| I41/amd (No. 141) | tetragonal | 5.55 | 0.0178 | -8.428 | 5.07 |
| P6222 (No. 180) | hexagonal | 5.31 | 0.0332 | -8.413 | 4.28 |
| No. 0 | unknown | — | — | — | 1.36 |
| — | — | — | — | — | 4.94 |
| — | — | — | — | — | 4.94 |
| — | — | — | — | — | 4.94 |
| I41/amd (No. 141) | — | — | — | — | — |
Uses
Applications
Where Neodymium phosphate is used.
Optical glass manufacturingCatalyst support materialsCeramic pigmentsLaser host materials
Reference
Frequently Asked Questions
Common questions about Neodymium phosphate, answered from cross-validated data.
What is Nd2O8P2?
Neodymium phosphate is an inorganic compound consisting of neodymium, phosphorus, and oxygen. It is primarily utilized in the development of specialized optical materials and as a precursor for various ceramic applications.
What is Nd2O8P2 used for?
Neodymium phosphate (Nd2O8P2) is used in optical glass manufacturing, catalyst support materials, ceramic pigments, and laser host materials.
What is the band gap of Nd2O8P2?
Neodymium phosphate (Nd2O8P2) has a DFT-computed band gap of 5.31–5.68 eV across 8 reported structures.
Is Nd2O8P2 a metal, semiconductor, or insulator?
With a wide band gap up to 5.68 eV it is an insulator / wide-band-gap material.
Is Nd2O8P2 thermodynamically stable?
Yes — Neodymium phosphate (Nd2O8P2) sits on the convex hull (energy above hull 0 eV/atom), i.e. on hull (stable).
What is the crystal structure of Nd2O8P2?
The lowest-energy reported polymorph of Neodymium phosphate (Nd2O8P2) is monoclinic symmetry, space group P21/c (No. 14).
What is the density of Nd2O8P2?
The computed density of the ground-state structure of Neodymium phosphate (Nd2O8P2) is 5.42 g/cm³.
How many polymorphs of Nd2O8P2 are known?
8 structures of Nd2O8P2 are reported across 4 databases, spanning 4 distinct space groups.
What elements does Nd2O8P2 contain?
Neodymium phosphate (Nd2O8P2) contains Nd, O, and P (3 elements).
Where does the data for Nd2O8P2 come from?
Nd2O8P2 data is cross-referenced from materials_project, cod, omat24, aflow.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- cod — Data from the Crystallography Open Database. Cite: Grazulis et al., Nucleic Acids Res. 40, D420 (2012).
- omat24 — Data from OMat24 (Meta FAIR). Cite: Barroso-Luque et al., arXiv 2410.12771 (2024).
- aflow — Data from AFLOW. Cite: Curtarolo et al., Comp. Mater. Sci. 58, 218 (2012).
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