NdO3
NdO3 is a semiconducting neodymium oxide compound that exhibits structural complexity and is typically found in an unstable thermodynamic state.
About NdO3
NdO3 is a semiconducting oxide compound composed of neodymium and oxygen. Its electronic profile positions it as an intriguing subject for research into rare-earth material behavior, particularly regarding how its stoichiometry influences charge transport properties. The compound is characterized by a notable degree of structural diversity, with multiple reported configurations across various databases. Because it resides above the thermodynamic hull, it is generally considered an unstable phase, making it a challenging but significant target for synthetic studies in materials science.
Key Properties
Cross-validated computational properties for NdO3, aggregated across 5 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 NdO3. 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 NdO3, 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. |
|---|---|---|---|---|---|
| C2/m (No. 12) | monoclinic | 2.11 | 0.1752 | -7.098 | 4.05 |
| P1 (No. 1) | triclinic | 0.00 | 0.2134 | -2.093 | — |
| C2/m (No. 12) | monoclinic | 0.00 | 0.2414 | -7.031 | 6.70 |
| P1 (No. 1) | triclinic | 0.00 | 0.3360 | -6.937 | 5.56 |
| P63/m (No. 176) | hexagonal | 0.14 | 0.4246 | -6.848 | 4.41 |
| — | — | 0.00 | 0.5773 | -1.765 | — |
| — | — | 0.00 | 0.6431 | -1.699 | — |
| — | — | 0.00 | 0.7053 | -1.637 | — |
| — | — | 0.00 | 0.7108 | -1.631 | — |
| C2/m (No. 12) | monoclinic | — | — | — | 4.05 |
| P63/mmc (No. 194) | hexagonal | — | — | — | 4.18 |
| C2/m (No. 12) | monoclinic | — | — | — | 4.16 |
Frequently Asked Questions
Common questions about NdO3, answered from cross-validated data.
What is NdO3?
NdO3 is a semiconducting neodymium oxide compound that exhibits structural complexity and is typically found in an unstable thermodynamic state.
What is the band gap of NdO3?
Is NdO3 a metal, semiconductor, or insulator?
Is NdO3 thermodynamically stable?
What is the crystal structure of NdO3?
What is the density of NdO3?
How many polymorphs of NdO3 are known?
What elements does NdO3 contain?
Where does the data for NdO3 come from?
How It Compares
As a unique neodymium-oxygen stoichiometry, NdO3 represents a distinct phase within the rare-earth oxide family. While its lack of thermodynamic stability sets it apart from the more common, highly stable sesquioxides, its existence in multiple structural forms provides a valuable case study for understanding the limits of phase formation in lanthanide-based systems.
Data sources & attribution
- materials_project — Data from the Materials Project (materialsproject.org). Cite: Jain et al., APL Materials 1, 011002 (2013). (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)
- 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)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
- cod — Data from the Crystallography Open Database (crystallography.net/cod/). Cite: Grazulis et al., J. Appl. Cryst. 42, 726 (2009). (CC0-1.0)
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