NdO2
NdO2 is a thermodynamically stable, wide-gap insulating neodymium oxide that is well-represented in structural research databases.
About NdO2
NdO2 is a binary oxide of neodymium that functions as a wide-gap insulator. Its position on the convex hull indicates high thermodynamic stability, making it a robust candidate for materials research where structural integrity is paramount. The compound has been extensively characterized, with numerous documented structural variations across scientific databases. This wealth of data highlights its significance in understanding rare-earth oxide behavior and electronic structure. Its insulating nature and stability suggest potential utility in specialized dielectric applications or as a precursor in the synthesis of complex functional ceramics.
Key Properties
Cross-validated computational properties for NdO2, 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.
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 NdO2. 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 NdO2, 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. |
|---|---|---|---|---|---|
| — | — | 3.67 | 0.0000 | -3.123 | — |
| C2/m (No. 12) | monoclinic | 3.60 | 0.0000 | -3.071 | — |
| C2/m (No. 12) | monoclinic | 3.45 | 0.0000 | -8.048 | 6.71 |
| I4/mmm (No. 139) | tetragonal | 0.00 | 0.0899 | -7.958 | 6.42 |
| Fm-3m (No. 225) | cubic | 0.00 | 0.1029 | -7.945 | 6.40 |
| P21/c (No. 14) | monoclinic | 0.00 | 0.1783 | -7.869 | 5.89 |
| I4/mmm (No. 139) | tetragonal | 0.00 | 0.2259 | -2.845 | — |
| Fm-3m (No. 225) | cubic | 0.00 | 0.2380 | -2.833 | — |
| P21/c (No. 14) | monoclinic | 0.00 | 0.3070 | -7.741 | 5.36 |
| Pnnm (No. 58) | orthorhombic | 0.00 | 0.3073 | -7.740 | 5.37 |
| — | — | 0.00 | 0.7788 | -2.344 | — |
| — | — | 0.00 | 2.1213 | -1.001 | — |
Applications
Where NdO2 is used.
Frequently Asked Questions
Common questions about NdO2, answered from cross-validated data.
What is NdO2?
NdO2 is a thermodynamically stable, wide-gap insulating neodymium oxide that is well-represented in structural research databases.
What is NdO2 used for?
What is the band gap of NdO2?
Is NdO2 a metal, semiconductor, or insulator?
Is NdO2 thermodynamically stable?
What is the crystal structure of NdO2?
How many polymorphs of NdO2 are known?
What elements does NdO2 contain?
Where does the data for NdO2 come from?
How It Compares
As a thermodynamically stable oxide, NdO2 represents a well-defined point in the landscape of rare-earth binary systems. While it lacks direct structural siblings in this specific dataset, its behavior exemplifies the predictable stability often sought in lanthanide-based insulating materials, serving as a benchmark for evaluating the electronic properties of related oxygen-rich neodymium compounds.
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.
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