Li2Hf2O5
Li2Hf2O5 is a metastable, insulating lithium hafnium oxide compound primarily used in materials science research.
About Li2Hf2O5
Li2Hf2O5 is a complex lithium oxide that functions as a wide-gap insulator. Its electronic structure and metastable nature make it a subject of interest for researchers investigating the fundamental behavior of lithium-containing ceramic materials.
This compound is primarily utilized in materials science research to explore the stability and structural diversity of ternary oxides. By examining its distinct lattice arrangements, scientists can better understand the potential for ion mobility and structural phase transitions in high-performance oxide frameworks.
Key Properties
Cross-validated computational properties for Li2Hf2O5, 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 Li2Hf2O5. 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 Li2Hf2O5, 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. |
|---|---|---|---|---|---|
| C2/c (No. 15) | monoclinic | 4.34 | 0.0803 | -8.759 | 7.31 |
| C2/c (No. 15) | monoclinic | 4.44 | 0.0913 | -3.208 | — |
| P21/c (No. 14) | monoclinic | 3.83 | 0.0973 | -8.742 | 6.87 |
| — | — | 2.13 | 0.3275 | -2.978 | — |
| — | — | 0.38 | 0.7832 | -2.523 | — |
| C2/c (No. 15) | monoclinic | — | — | — | 7.74 |
| C2/c (No. 15) | monoclinic | — | — | — | 7.51 |
| C2/c (No. 15) | monoclinic | — | — | — | 7.31 |
Applications
Where Li2Hf2O5 is used.
Frequently Asked Questions
Common questions about Li2Hf2O5, answered from cross-validated data.
What is Li2Hf2O5?
Li2Hf2O5 is a metastable, insulating lithium hafnium oxide compound primarily used in materials science research.
What is Li2Hf2O5 used for?
What is the band gap of Li2Hf2O5?
Is Li2Hf2O5 a metal, semiconductor, or insulator?
Is Li2Hf2O5 thermodynamically stable?
What is the crystal structure of Li2Hf2O5?
What is the density of Li2Hf2O5?
How many polymorphs of Li2Hf2O5 are known?
What elements does Li2Hf2O5 contain?
Where does the data for Li2Hf2O5 come from?
How It Compares
Within the lithium oxides class.
Unlike the highly stable and commercially ubiquitous cathode materials such as LiCoO2 or LiMn2O4, Li2Hf2O5 is characterized by its metastable state. While compounds like Li2O serve as fundamental building blocks in lithium oxide chemistry, Li2Hf2O5 represents a more specialized, structurally complex phase that lacks the widespread electrochemical application of its transition-metal-based siblings.
Related Compounds
Other Lithium Oxides in the database.
Data sources & attribution
- 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)
- 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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