YHO2
YHO2 is a thermodynamically stable, insulating compound consisting of yttrium, hydrogen, and oxygen.
About YHO2
YHO2 is a wide-band-gap insulating compound composed of yttrium, hydrogen, and oxygen. As a thermodynamically stable material residing on the convex hull, it represents a robust structural configuration that has been extensively documented across multiple crystallographic databases.
Its insulating electronic character makes it a subject of interest for specialized dielectric and electronic applications. The structural diversity observed in its reported configurations suggests a complex potential for tuning its physical properties to meet specific technological requirements.
Key Properties
Cross-validated computational properties for YHO2, 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 YHO2. 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 YHO2, 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. |
|---|---|---|---|---|---|
| — | — | 4.41 | 0.0000 | -2.844 | — |
| P21/m (No. 11) | monoclinic | 4.37 | 0.0000 | -2.834 | — |
| P21/m (No. 11) | monoclinic | 4.05 | 0.0000 | -7.915 | 4.60 |
| — | — | 5.11 | 0.0137 | -2.830 | — |
| Pnma (No. 62) | orthorhombic | 4.64 | 0.0200 | -7.895 | 4.12 |
| — | — | 0.00 | 0.0230 | -2.821 | — |
| Pnma (No. 62) | orthorhombic | 5.00 | 0.0285 | -2.805 | — |
| Pmn21 (No. 31) | orthorhombic | 5.08 | 0.0310 | -2.803 | — |
| Pmn21 (No. 31) | orthorhombic | 4.84 | 0.0332 | -7.882 | 4.40 |
| — | — | 4.84 | 0.0561 | -2.788 | — |
| — | — | 4.62 | 0.0760 | -2.768 | — |
| — | — | 4.46 | 0.0794 | -2.764 | — |
Applications
Where YHO2 is used.
Frequently Asked Questions
Common questions about YHO2, answered from cross-validated data.
What is YHO2?
YHO2 is a thermodynamically stable, insulating compound consisting of yttrium, hydrogen, and oxygen.
What is YHO2 used for?
What is the band gap of YHO2?
Is YHO2 a metal, semiconductor, or insulator?
Is YHO2 thermodynamically stable?
What is the crystal structure of YHO2?
How many polymorphs of YHO2 are known?
What elements does YHO2 contain?
Where does the data for YHO2 come from?
How It Compares
As a unique entry within its chemical space, YHO2 serves as a foundational reference point for yttrium-based oxyhydrides. Its stability distinguishes it as a reliable candidate for further experimental investigation compared to less stable or more transient phases in this material family.
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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