Li4HfO4
Li4HfO4 is a metastable, insulating lithium hafnate oxide used primarily in fundamental materials science research.
About Li4HfO4
Li4HfO4 is a metastable lithium hafnate oxide that functions as a wide-gap insulator. Its electronic structure and chemical composition place it within the broader family of lithium-based oxides, where it serves as a subject of interest for fundamental materials research. The compound is characterized by its distinct structural arrangements, with multiple reported configurations across various databases. Its role as a metastable phase highlights the complex synthesis landscape inherent to lithium-rich oxide systems.
Key Properties
Cross-validated computational properties for Li4HfO4, 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.
Reported Structures
Lowest-energy structures reported for Li4HfO4, 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. |
|---|---|---|---|---|---|
| Cmcm (No. 63) | orthorhombic | 4.48 | 0.0569 | -6.914 | 4.54 |
| Cmcm (No. 63) | — | — | — | — | — |
| Cmcm (No. 63) | Orthorhombic | — | — | — | 4.54 |
| Cmcm (No. 63) | Orthorhombic | — | — | — | 4.75 |
| Cmcm (No. 63) | Orthorhombic | — | — | — | 4.66 |
Applications
Where Li4HfO4 is used.
Frequently Asked Questions
Common questions about Li4HfO4, answered from cross-validated data.
What is Li4HfO4?
Li4HfO4 is a metastable, insulating lithium hafnate oxide used primarily in fundamental materials science research.
What is Li4HfO4 used for?
What is the band gap of Li4HfO4?
Is Li4HfO4 a metal, semiconductor, or insulator?
Is Li4HfO4 thermodynamically stable?
What is the crystal structure of Li4HfO4?
What is the density of Li4HfO4?
How many polymorphs of Li4HfO4 are known?
What elements does Li4HfO4 contain?
Where does the data for Li4HfO4 come from?
How It Compares
Within the lithium oxides class.
Unlike the widely utilized cathode materials LiCoO2, LiNiO2, and LiMn2O4 which are prized for their electrochemical activity, Li4HfO4 acts as a wide-gap insulator. It shares the lithium-oxide structural framework with compounds like Li2TiO3 and Li4SiO4, yet it remains distinct due to the presence of heavy hafnium, which influences its thermodynamic stability and electronic properties compared to the more common transition metal-based lithium oxides.
Related Compounds
Other Lithium Oxides in the database.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- jarvis — Data from JARVIS (NIST). Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020).
- mpaloe — Data from mpaloe.
Analyze Li4HfO4 in the Lattice Graph platform
Polymorph comparison, confidence scoring, supply-chain risk, and patent monitoring — across 53 integrated data sources.
Explore the Platform →