Li8HfO6
Li8HfO6 is a wide-band-gap insulating lithium oxide that is theoretically stable enough to be a viable target for laboratory synthesis.
About Li8HfO6
Li8HfO6 is a complex lithium oxide characterized by its wide-band-gap insulating electronic structure. As a material positioned near the thermodynamic hull, it is considered a promising candidate for experimental synthesis and structural characterization within the broader family of lithium-based oxides.
This compound represents an intriguing intersection of lithium-rich chemistry and heavy-metal oxide stability. Its insulating nature and structural proximity to established phases make it a subject of interest for researchers exploring new solid-state electrolytes or ceramic materials where high lithium content and chemical stability are required.
Key Properties
Cross-validated computational properties for Li8HfO6, 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 Li8HfO6. 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 Li8HfO6, 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. |
|---|---|---|---|---|---|
| — | — | 5.68 | 0.0000 | -2.409 | — |
| R-3 (No. 148) | trigonal | 5.38 | 0.0028 | -6.173 | 4.21 |
| R-3 (No. 148) | trigonal | 5.53 | 0.0128 | -2.458 | — |
| P63cm (No. 185) | hexagonal | 3.90 | 0.0633 | -6.113 | 3.54 |
| R-3 (No. 148) | trigonal | — | — | — | 4.17 |
| P63cm (No. 185) | hexagonal | — | — | — | 3.64 |
| R-3 (No. 148) | trigonal | — | — | — | 4.02 |
| P63cm (No. 185) | hexagonal | — | — | — | 3.54 |
| P63cm (No. 185) | hexagonal | — | — | — | 3.69 |
| R-3 (No. 148) | trigonal | — | — | — | 4.20 |
Applications
Where Li8HfO6 is used.
Frequently Asked Questions
Common questions about Li8HfO6, answered from cross-validated data.
What is Li8HfO6?
Li8HfO6 is a wide-band-gap insulating lithium oxide that is theoretically stable enough to be a viable target for laboratory synthesis.
What is Li8HfO6 used for?
What is the band gap of Li8HfO6?
Is Li8HfO6 a metal, semiconductor, or insulator?
Is Li8HfO6 thermodynamically stable?
What is the crystal structure of Li8HfO6?
What is the density of Li8HfO6?
How many polymorphs of Li8HfO6 are known?
What elements does Li8HfO6 contain?
Where does the data for Li8HfO6 come from?
How It Compares
Within the lithium oxides class.
Unlike the redox-active transition metal oxides such as LiCoO2 or LiMn2O4, which are widely utilized in battery cathodes due to their ability to facilitate reversible lithium intercalation, Li8HfO6 functions as a wide-gap insulator. It shares more structural commonality with stable, non-electrochemically active lithium oxides like Li4SiO4, serving as a stable framework rather than a high-capacity charge storage material.
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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