LuH3
lutetium trihydride
LuH3 is a thermodynamically stable, semimetallic lutetium hydride known for its complex structural behavior.
About lutetium trihydride
Lutetium trihydride is a stable binary hydride that sits prominently on the convex hull, indicating significant thermodynamic robustness. Its electronic character is defined as near-zero-gap, placing it in the semimetallic regime which distinguishes it from more insulating rare-earth hydrides.
With a high degree of structural diversity reported across multiple databases, this compound serves as a critical subject for studying hydrogen-metal interactions. Its stability and electronic nature make it a compelling candidate for fundamental investigations into the behavior of hydrogen in high-density metallic environments.
Key Properties
Cross-validated computational properties for lutetium trihydride, 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 LuH3. 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 LuH3, 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. |
|---|---|---|---|---|---|
| P-3c1 (No. 165) | trigonal | 0.25 | 0.0000 | -0.664 | — |
| P-3c1 (No. 165) | trigonal | 0.00 | 0.0000 | -12.824 | 8.64 |
| — | — | 0.26 | 0.0019 | -0.509 | — |
| — | — | 0.00 | 0.0022 | -0.509 | — |
| — | — | 0.89 | 0.0563 | -0.455 | — |
| I4/mmm (No. 139) | tetragonal | 0.02 | 0.0898 | -12.734 | 9.48 |
| — | — | 0.00 | 0.1273 | -0.384 | — |
| — | — | 0.00 | 0.2997 | -0.211 | — |
| P-3c1 (No. 165) | trigonal | — | — | — | 8.70 |
| I4/mmm (No. 139) | tetragonal | — | — | — | 9.48 |
| I4/mmm (No. 139) | tetragonal | — | — | — | 9.52 |
| Pm (No. 6) | monoclinic | — | — | — | 3.59 |
Applications
Where lutetium trihydride is used.
Frequently Asked Questions
Common questions about lutetium trihydride, answered from cross-validated data.
What is LuH3?
LuH3 is a thermodynamically stable, semimetallic lutetium hydride known for its complex structural behavior.
What is LuH3 used for?
What is the band gap of LuH3?
Is LuH3 a metal, semiconductor, or insulator?
Is LuH3 thermodynamically stable?
What is the crystal structure of LuH3?
How many polymorphs of LuH3 are known?
What elements does LuH3 contain?
Where does the data for LuH3 come from?
How It Compares
As a standalone member of the rare-earth trihydride family, LuH3 represents a baseline for understanding how the lanthanide contraction influences the stability and electronic structure of metal-hydrogen systems compared to lighter counterparts.
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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