LuHO2
LuHO2 is a wide-band-gap insulating lutetium-based compound that is theoretically stable enough to be synthesized for research purposes.
About LuHO2
LuHO2 is a wide-band-gap insulating material composed of lutetium, hydrogen, and oxygen. Its electronic structure suggests it functions as a robust dielectric or insulator, making it a subject of interest for specialized electronic applications where high-performance insulating properties are required.
Due to its near-hull thermodynamic stability, this compound is considered a viable candidate for experimental synthesis. With multiple reported structures across various databases, it represents a well-characterized entry in the landscape of lutetium-based ternary compounds.
Key Properties
Cross-validated computational properties for LuHO2, 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 LuHO2. 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 LuHO2, 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. |
|---|---|---|---|---|---|
| — | — | 5.03 | 0.0000 | -2.928 | — |
| P21 (No. 4) | monoclinic | 4.31 | 0.0000 | -2.881 | — |
| P21 (No. 4) | monoclinic | 4.30 | 0.0000 | -2.881 | — |
| P21 (No. 4) | monoclinic | 4.09 | 0.0085 | -7.505 | 8.61 |
| — | — | 4.21 | 0.0101 | -2.918 | — |
| Pmn21 (No. 31) | orthorhombic | 4.86 | 0.0115 | -7.502 | 8.20 |
| P21/c (No. 14) | monoclinic | 4.89 | 0.0132 | -7.500 | 8.19 |
| Pmn21 (No. 31) | orthorhombic | 5.10 | 0.0172 | -2.864 | — |
| — | — | 5.38 | 0.0197 | -2.908 | — |
| — | — | 4.19 | 0.0385 | -2.890 | — |
| P21 (No. 4) | monoclinic | — | — | — | 8.32 |
| P21/c (No. 14) | monoclinic | — | — | — | 8.39 |
Applications
Where LuHO2 is used.
Frequently Asked Questions
Common questions about LuHO2, answered from cross-validated data.
What is LuHO2?
LuHO2 is a wide-band-gap insulating lutetium-based compound that is theoretically stable enough to be synthesized for research purposes.
What is LuHO2 used for?
What is the band gap of LuHO2?
Is LuHO2 a metal, semiconductor, or insulator?
Is LuHO2 thermodynamically stable?
What is the crystal structure of LuHO2?
What is the density of LuHO2?
How many polymorphs of LuHO2 are known?
What elements does LuHO2 contain?
Where does the data for LuHO2 come from?
How It Compares
As a unique ternary compound, LuHO2 occupies a distinct position in materials science, serving as a foundational example of lutetium-based insulating phases that warrant further investigation for their structural and electronic potential.
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.
- 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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