Li2HfO3
Li2HfO3 is a stable, insulating lithium oxide ceramic frequently studied for its structural properties and potential roles in advanced materials science.
About Li2HfO3
Li2HfO3 is a thermodynamically stable lithium oxide that functions as a wide-gap insulating material. Its structural integrity and electronic properties make it a significant subject of study within the broader family of lithium-based ceramics.
Researchers value this compound for its stability, which is confirmed by its position on the convex hull. With numerous reported structures, it serves as an important model for understanding the behavior of lithium-containing oxides in various solid-state environments.
Key Properties
Cross-validated computational properties for Li2HfO3, 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 Li2HfO3. 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 Li2HfO3, 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. |
|---|---|---|---|---|---|
| — | — | 4.60 | 0.0000 | -3.035 | — |
| C2/c (No. 15) | monoclinic | 4.57 | 0.0000 | -3.044 | — |
| Cmmm (No. 65) | orthorhombic | 4.06 | 0.0000 | -7.940 | 6.16 |
| — | — | 4.68 | 0.0004 | -3.035 | — |
| C2/c (No. 15) | monoclinic | 5.07 | 0.0025 | -7.938 | 6.79 |
| C2/m (No. 12) | monoclinic | 4.31 | 0.0074 | -3.036 | — |
| C2/m (No. 12) | monoclinic | 4.12 | 0.0111 | -7.929 | 6.60 |
| — | — | 4.86 | 0.0262 | -3.009 | — |
| C2/m (No. 12) | monoclinic | 4.69 | 0.0295 | -7.911 | 6.40 |
| C2/m (No. 12) | monoclinic | — | — | — | 6.59 |
| C2/m (No. 12) | monoclinic | — | — | — | 6.74 |
| C2/c (No. 15) | monoclinic | — | — | — | 6.71 |
Synthesis Routes
Literature-extracted synthesis procedures targeting Li2HfO3.
Applications
Where Li2HfO3 is used.
Frequently Asked Questions
Common questions about Li2HfO3, answered from cross-validated data.
What is Li2HfO3?
Li2HfO3 is a stable, insulating lithium oxide ceramic frequently studied for its structural properties and potential roles in advanced materials science.
What is Li2HfO3 used for?
What is the band gap of Li2HfO3?
Is Li2HfO3 a metal, semiconductor, or insulator?
Is Li2HfO3 thermodynamically stable?
What is the crystal structure of Li2HfO3?
What is the density of Li2HfO3?
How many polymorphs of Li2HfO3 are known?
How is Li2HfO3 synthesized?
What elements does Li2HfO3 contain?
Where does the data for Li2HfO3 come from?
Related Research
A catalog of interpretation errors and compute failure modes from our materials discovery pipeline: thermostat overshoot (625K target / 750K actual), MACE artifacts on perovskites, PBE bandgaps presented without HSE correction, metallic DFPT results, phonon instabilities, 53 files with THz vs cm⁻¹ confusion, and more.
We tried four image-registry strategies to run Quantum ESPRESSO on Modal's serverless GPU infrastructure. apt_install hangs at tasks=0, ephemeral detach produces the same symptom, GHCR returns 403 Forbidden, and Docker Hub returns 'manifest not found.' The only viable path is a custom Dockerfile with QE compiled from source.
Every single Modal QE DFPT and HSE06 result from our April 2026 GPU compute campaign was an error payload, not usable data. 13 files landed on the volume with status ERROR, PSEUDO_ERROR, SCF_FAILED, DFPT_FAILED, PARSE_ERROR, or NOT_CONVERGED. The honest-null pattern in our ledger is what saved rankings from corruption.
How It Compares
Within the lithium oxides class.
Unlike the electrochemically active cathode materials in its class such as LiCoO2 or LiMn2O4, Li2HfO3 acts primarily as a stable insulator. It shares more structural commonalities with Li2TiO3, as both serve as robust, non-conductive lithium-based oxide frameworks rather than the transition-metal-heavy lithium oxides used for charge storage.
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)
- 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)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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