LiVFeO4
LiVFeO4 is a semiconducting quaternary oxide that is theoretically predicted to be stable enough for laboratory synthesis.
About LiVFeO4
LiVFeO4 is a complex quaternary oxide composed of lithium, vanadium, iron, and oxygen. As a semiconducting material, it sits in a unique electronic regime that bridges the gap between traditional insulating oxides and more conductive transition metal compounds.
Its status as a near-hull stable phase suggests that it is a promising candidate for experimental synthesis and characterization. With a significant number of reported structural configurations, this compound represents an intriguing subject for researchers investigating multi-metal oxide frameworks for energy storage or catalytic applications.
Key Properties
Cross-validated computational properties for LiVFeO4, 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 LiVFeO4. 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 LiVFeO4, 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. |
|---|---|---|---|---|---|
| — | — | 1.79 | 0.0000 | -2.205 | — |
| Imma (No. 74) | orthorhombic | 0.00 | 0.0000 | -2.176 | — |
| Cmcm (No. 63) | orthorhombic | 2.20 | 0.0148 | -7.818 | 3.64 |
| Imma (No. 74) | orthorhombic | 0.00 | 0.0162 | -2.159 | — |
| Imma (No. 74) | orthorhombic | 2.00 | 0.0204 | -7.813 | 3.91 |
| P4122 (No. 91) | tetragonal | 0.00 | 0.0435 | -2.132 | — |
| Imma (No. 74) | orthorhombic | 1.15 | 0.0469 | -7.786 | 3.89 |
| P4322 (No. 95) | tetragonal | 1.11 | 0.0624 | -7.771 | 4.00 |
| Imma (No. 74) | orthorhombic | 0.00 | 0.0967 | -2.079 | — |
| P1 (No. 1) | triclinic | 1.63 | 0.1061 | -7.727 | 3.90 |
| Cmcm (No. 63) | orthorhombic | — | — | — | 3.97 |
| Imma (No. 74) | orthorhombic | — | — | — | 4.34 |
Synthesis Routes
Literature-extracted synthesis procedures targeting LiVFeO4.
Applications
Where LiVFeO4 is used.
Frequently Asked Questions
Common questions about LiVFeO4, answered from cross-validated data.
What is LiVFeO4?
LiVFeO4 is a semiconducting quaternary oxide that is theoretically predicted to be stable enough for laboratory synthesis.
What is LiVFeO4 used for?
What is the band gap of LiVFeO4?
Is LiVFeO4 a metal, semiconductor, or insulator?
Is LiVFeO4 thermodynamically stable?
What is the crystal structure of LiVFeO4?
What is the density of LiVFeO4?
How many polymorphs of LiVFeO4 are known?
How is LiVFeO4 synthesized?
What elements does LiVFeO4 contain?
Where does the data for LiVFeO4 come from?
How It Compares
As a quaternary oxide, LiVFeO4 occupies a specialized niche within the landscape of transition metal-based materials. While many simpler binary or ternary oxides are well-understood, this compound offers a more complex structural environment, providing a versatile platform for tuning electronic and ionic properties through the interplay of vanadium and iron cations.
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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