NdHO2
NdHO2 is a thermodynamically stable, insulating oxyhydride of neodymium that is primarily studied for its structural and electronic properties.
About NdHO2
NdHO2 is a thermodynamically stable inorganic compound that exists on the convex hull, indicating a high level of structural integrity. As an insulating material with a wide band gap, it represents a specialized chemical system that bridges rare-earth oxide and hydride chemistry. Its existence across multiple reported structures highlights its significance in fundamental materials research. This compound is primarily of interest to researchers investigating the complex phase space of lanthanide-based oxyhydrides. Its stability makes it a compelling candidate for studies concerning the coordination of hydrogen within oxide lattices, offering insights into the electronic behavior of localized f-orbital systems.
Key Properties
Cross-validated computational properties for NdHO2, aggregated across 3 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 NdHO2. 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 NdHO2, 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 (No. 4) | monoclinic | 4.18 | 0.0000 | -2.694 | — |
| P21 (No. 4) | monoclinic | 4.17 | 0.0000 | -7.404 | 5.89 |
| — | — | 4.16 | 0.0000 | -2.753 | — |
| P21/m (No. 11) | monoclinic | 4.60 | 0.0815 | -2.613 | — |
| P21/m (No. 11) | monoclinic | 4.60 | 0.0815 | -2.613 | — |
| — | — | 4.39 | 0.1141 | -2.639 | — |
| Amm2 (No. 38) | orthorhombic | — | — | — | 4.00 |
| Amm2 (No. 38) | orthorhombic | — | — | — | 5.53 |
| Amm2 (No. 38) | orthorhombic | — | — | — | 5.45 |
Applications
Where NdHO2 is used.
Frequently Asked Questions
Common questions about NdHO2, answered from cross-validated data.
What is NdHO2?
NdHO2 is a thermodynamically stable, insulating oxyhydride of neodymium that is primarily studied for its structural and electronic properties.
What is NdHO2 used for?
What is the band gap of NdHO2?
Is NdHO2 a metal, semiconductor, or insulator?
Is NdHO2 thermodynamically stable?
What is the crystal structure of NdHO2?
How many polymorphs of NdHO2 are known?
What elements does NdHO2 contain?
Where does the data for NdHO2 come from?
How It Compares
As a distinct member of the rare-earth oxyhydride family, NdHO2 occupies a unique position due to its inherent thermodynamic stability. While many related materials in this class require specific synthesis conditions to maintain phase purity, this compound demonstrates a robust structural framework that persists under standard conditions.
Data sources & attribution
- 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)
- 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.
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