LaH3
Lanthanum trihydride · Lanthanum hydride
Lanthanum trihydride is a stable, semiconducting rare-earth hydride used in research for solid-state hydrogen storage.
About Lanthanum trihydride
Lanthanum trihydride is a semiconducting binary hydride that occupies a significant position within the family of hydrogen storage materials. As a thermodynamically stable phase located on the convex hull, it demonstrates robust structural integrity, making it a subject of extensive investigation for its ability to reversibly bind hydrogen. Its electronic character distinguishes it from metallic counterparts, influencing its interaction with hydrogen gas during absorption and desorption cycles. This compound is primarily valued for its potential in solid-state hydrogen storage systems where stability and reliable kinetics are essential for long-term performance. Its well-documented structural diversity across multiple databases underscores its importance as a model system for understanding hydride formation and phase stability in rare-earth metal systems.
Key Properties
Cross-validated computational properties for Lanthanum 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 LaH3. 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 LaH3, 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. |
|---|---|---|---|---|---|
| I4/mmm (No. 139) | tetragonal | 0.00 | 0.0000 | -0.647 | — |
| Fm-3m (No. 225) | cubic | 0.00 | 0.0000 | -10.713 | 5.45 |
| — | — | 0.00 | 0.0000 | -0.573 | — |
| Fm-3m (No. 225) | cubic | 0.00 | 0.0003 | -0.647 | — |
| I4/mmm (No. 139) | tetragonal | 0.47 | 0.0032 | -10.710 | 5.47 |
| — | — | 0.65 | 0.0034 | -0.570 | — |
| — | — | 1.16 | 0.0042 | -0.569 | — |
| — | — | 2.60 | 0.0975 | -0.475 | — |
| — | — | 1.69 | 0.1149 | -0.458 | — |
| — | — | 1.45 | 0.1619 | -0.411 | — |
| C2/m (No. 12) | monoclinic | — | — | — | 3.76 |
| C2/m (No. 12) | monoclinic | — | — | — | 4.20 |
Applications
Where Lanthanum trihydride is used.
Frequently Asked Questions
Common questions about Lanthanum trihydride, answered from cross-validated data.
What is LaH3?
Lanthanum trihydride is a stable, semiconducting rare-earth hydride used in research for solid-state hydrogen storage.
What is LaH3 used for?
What is the band gap of LaH3?
Is LaH3 a metal, semiconductor, or insulator?
Is LaH3 thermodynamically stable?
What is the crystal structure of LaH3?
What is the density of LaH3?
How many polymorphs of LaH3 are known?
What elements does LaH3 contain?
Where does the data for LaH3 come from?
How It Compares
Within the hydrogen storage hydrides class.
Within the diverse class of hydrogen storage hydrides, LaH3 serves as a heavy-metal counterpart to lighter, more common hydrides like LiH and MgH2. While LiH and MgH2 are frequently utilized for their high gravimetric hydrogen density, LaH3 offers distinct thermodynamic advantages and structural stability that provide a different profile for hydrogen cycling compared to the more volatile AlH3 or the complex chemistry found in BH3.
Related Compounds
Other Hydrogen Storage Hydrides in the database.
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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