Nd2O3
Neodymium(III) oxide · Neodymium sesquioxide
Neodymium(III) oxide is a stable, insulating rare-earth compound widely utilized for its optical and dielectric properties in specialized glass and ceramic technologies.
About Neodymium(III) oxide
Neodymium(III) oxide is a thermodynamically stable compound that serves as a primary source of neodymium in industrial applications. As a wide-gap insulator, it exhibits excellent chemical stability and is highly valued for its ability to modify the optical and thermal properties of materials it is incorporated into.
Its utility spans from the production of high-performance laser glasses to the creation of specialized ceramic capacitors. Due to its robust structural nature, it remains a heavily studied material, with numerous reported structural phases that allow for precise tuning in various engineering contexts.
Key Properties
Cross-validated computational properties for Neodymium(III) oxide, aggregated across 6 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 Nd2O3. 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 Nd2O3, 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. |
|---|---|---|---|---|---|
| — | — | 4.05 | 0.0000 | -3.620 | — |
| Ia-3 (No. 206) | cubic | 3.84 | 0.0000 | -3.584 | — |
| Ia-3 (No. 206) | cubic | 3.71 | 0.0000 | -8.658 | 6.49 |
| P-3m1 (No. 164) | trigonal | 3.96 | 0.0002 | -3.584 | — |
| — | — | 4.00 | 0.0010 | -3.619 | — |
| C2/m (No. 12) | monoclinic | 3.77 | 0.0020 | -3.582 | — |
| P-3m1 (No. 164) | trigonal | 3.81 | 0.0057 | -8.652 | 7.24 |
| C2/m (No. 12) | monoclinic | 3.64 | 0.0083 | -8.649 | 7.10 |
| — | — | 3.80 | 0.0270 | -3.593 | — |
| — | — | 4.05 | 0.0303 | -3.590 | — |
| — | — | 3.94 | 0.0530 | -3.567 | — |
| — | — | 2.52 | 0.0925 | -3.528 | — |
Synthesis Routes
Literature-extracted synthesis procedures targeting Nd2O3.
Applications
Where Neodymium(III) oxide is used.
Frequently Asked Questions
Common questions about Neodymium(III) oxide, answered from cross-validated data.
What is Nd2O3?
Neodymium(III) oxide is a stable, insulating rare-earth compound widely utilized for its optical and dielectric properties in specialized glass and ceramic technologies.
What is Nd2O3 used for?
What is the band gap of Nd2O3?
Is Nd2O3 a metal, semiconductor, or insulator?
Is Nd2O3 thermodynamically stable?
What is the crystal structure of Nd2O3?
How many polymorphs of Nd2O3 are known?
How is Nd2O3 synthesized?
What elements does Nd2O3 contain?
Where does the data for Nd2O3 come from?
Related Research
How It Compares
As a foundational rare-earth oxide, Nd2O3 represents a standard for stability and insulating behavior within its chemical category, serving as a benchmark for performance in high-temperature and optical applications.
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)
- aflow — Data from AFLOW (aflow.org). Cite: Curtarolo et al., Comp. Mater. Sci. 58, 218 (2012). (CC-BY-4.0)
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