LaHO2
LaHO2 is a thermodynamically stable, wide-band-gap insulating compound composed of lanthanum, hydrogen, and oxygen.
About LaHO2
LaHO2 is a thermodynamically stable inorganic compound that sits firmly on the convex hull, indicating robust structural integrity. As a wide-band-gap insulator, it possesses electronic characteristics typical of materials that resist electrical conduction, making it a subject of interest for specialized dielectric or optical applications.
With multiple reported structures across various databases, this material is well-documented in computational studies. Its unique composition of lanthanum, hydrogen, and oxygen positions it as a distinct entry in the landscape of complex oxides and hydrides, offering researchers a stable platform for exploring insulating behavior in multicomponent systems.
Key Properties
Cross-validated computational properties for LaHO2, 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 LaHO2. 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 LaHO2, 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/m (No. 11) | monoclinic | 4.08 | 0.0000 | -2.750 | — |
| P21/m (No. 11) | monoclinic | 3.84 | 0.0000 | -7.503 | 5.34 |
| — | — | 4.32 | 0.0103 | -2.774 | — |
| — | — | 4.58 | 0.0461 | -2.738 | — |
| — | — | 4.29 | 0.0799 | -2.704 | — |
| P4mm (No. 99) | tetragonal | 1.16 | 0.3658 | -2.384 | — |
| P1 (No. 1) | triclinic | — | — | — | 4.60 |
| P-1 (No. 2) | triclinic | — | — | — | 4.19 |
| Cm (No. 8) | monoclinic | — | — | — | 5.09 |
| P-1 (No. 2) | triclinic | — | — | — | 4.36 |
| P-1 (No. 2) | triclinic | — | — | — | 2.72 |
| P21/m (No. 11) | monoclinic | — | — | — | 5.25 |
Applications
Where LaHO2 is used.
Frequently Asked Questions
Common questions about LaHO2, answered from cross-validated data.
What is LaHO2?
LaHO2 is a thermodynamically stable, wide-band-gap insulating compound composed of lanthanum, hydrogen, and oxygen.
What is LaHO2 used for?
What is the band gap of LaHO2?
Is LaHO2 a metal, semiconductor, or insulator?
Is LaHO2 thermodynamically stable?
What is the crystal structure of LaHO2?
How many polymorphs of LaHO2 are known?
What elements does LaHO2 contain?
Where does the data for LaHO2 come from?
How It Compares
As a thermodynamically stable insulating phase, LaHO2 represents a distinct structural configuration within the broader family of lanthanum-based oxyhydrides, providing a reliable baseline for studying the interplay between heavy metallic cations and light anionic species.
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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