LiHoO2
LiHoO2 is a thermodynamically stable, insulating lithium holmium oxide used primarily in fundamental materials research.
About LiHoO2
LiHoO2 is a stable member of the lithium oxide family, characterized by its insulating electronic nature. As a compound that sits on the convex hull, it exhibits significant thermodynamic stability, making it a subject of interest in structural materials research. Its composition of lithium, holmium, and oxygen allows for diverse structural configurations, with multiple distinct phases documented across scientific databases. This structural variety highlights the complexity of lithium-based oxides in solid-state chemistry. These materials are essential for understanding ionic transport and magnetic interactions in complex oxide systems, serving as building blocks for specialized electronic and magnetic applications.
Key Properties
Cross-validated computational properties for LiHoO2, 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 LiHoO2. 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 LiHoO2, 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. |
|---|---|---|---|---|---|
| — | — | 5.00 | 0.0000 | -3.180 | — |
| P21/c (No. 14) | monoclinic | 4.03 | 0.0000 | -7.400 | 6.69 |
| P21/c (No. 14) | monoclinic | 4.33 | 0.0137 | -3.182 | — |
| — | — | 4.51 | 0.0149 | -3.165 | — |
| — | — | 4.92 | 0.0254 | -3.154 | — |
| R-3m (No. 166) | trigonal | 4.46 | 0.0711 | -3.124 | — |
| R-3m (No. 166) | trigonal | 4.59 | 0.0806 | -7.319 | 6.87 |
| P21/c (No. 14) | monoclinic | — | — | — | 6.71 |
| P21/c (No. 14) | monoclinic | — | — | — | 6.48 |
| P21/c (No. 14) | monoclinic | — | — | — | 6.62 |
Applications
Where LiHoO2 is used.
Frequently Asked Questions
Common questions about LiHoO2, answered from cross-validated data.
What is LiHoO2?
LiHoO2 is a thermodynamically stable, insulating lithium holmium oxide used primarily in fundamental materials research.
What is LiHoO2 used for?
What is the band gap of LiHoO2?
Is LiHoO2 a metal, semiconductor, or insulator?
Is LiHoO2 thermodynamically stable?
What is the crystal structure of LiHoO2?
What is the density of LiHoO2?
How many polymorphs of LiHoO2 are known?
What elements does LiHoO2 contain?
Where does the data for LiHoO2 come from?
How It Compares
Within the lithium oxides class.
Unlike the widely utilized battery cathode materials such as LiCoO2, LiNiO2, or LiMn2O4, which are prized for their electrochemical activity and redox-active transition metals, LiHoO2 is primarily studied for its structural stability and the unique magnetic properties contributed by the lanthanide holmium ion.
Related Compounds
Other Lithium Oxides in the database.
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)
- materials_project — Data from the Materials Project (materialsproject.org). Cite: Jain et al., APL Materials 1, 011002 (2013). (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)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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