LiVCuO4
LiVCuO4 is a metastable semiconducting quaternary oxide containing lithium, vanadium, and copper that is primarily studied for its complex structural properties.
About LiVCuO4
LiVCuO4 is a complex quaternary oxide composed of lithium, vanadium, copper, and oxygen. As a semiconducting material, it exhibits unique electronic properties that make it a subject of interest for researchers investigating multi-component transition metal oxides. Its metastable nature suggests a delicate structural balance that is highly sensitive to synthesis conditions, offering a rich landscape for phase exploration. The compound is frequently studied in the context of solid-state chemistry due to its diverse structural possibilities, with numerous reported configurations across various databases. These structural variations highlight the complexity of its atomic arrangement and the potential for tuning its physical properties through precise material engineering.
Key Properties
Cross-validated computational properties for LiVCuO4, 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 LiVCuO4. 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 LiVCuO4, 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. |
|---|---|---|---|---|---|
| Imma (No. 74) | orthorhombic | 0.12 | 0.0025 | -1.993 | — |
| Imma (No. 74) | orthorhombic | 0.11 | 0.0026 | -1.993 | — |
| — | — | 1.37 | 0.0113 | -1.948 | — |
| — | — | 0.77 | 0.0405 | -1.919 | — |
| Imma (No. 74) | orthorhombic | 0.26 | 0.0427 | -6.944 | 4.11 |
| Cmcm (No. 63) | orthorhombic | 0.00 | 0.0482 | -1.947 | — |
| Cmcm (No. 63) | orthorhombic | 0.00 | 0.0715 | -6.916 | 3.97 |
| P4322 (No. 95) | tetragonal | 0.00 | 0.0947 | -6.892 | 4.25 |
| Imma (No. 74) | orthorhombic | 0.00 | 0.1059 | -1.890 | — |
| Imma (No. 74) | orthorhombic | 0.00 | 0.1080 | -6.879 | 4.09 |
| Imma (No. 74) | orthorhombic | 0.20 | 0.2457 | -6.741 | 3.06 |
| P4322 (No. 95) | tetragonal | — | — | — | 4.25 |
Synthesis Routes
Literature-extracted synthesis procedures targeting LiVCuO4.
Applications
Where LiVCuO4 is used.
Frequently Asked Questions
Common questions about LiVCuO4, answered from cross-validated data.
What is LiVCuO4?
LiVCuO4 is a metastable semiconducting quaternary oxide containing lithium, vanadium, and copper that is primarily studied for its complex structural properties.
What is LiVCuO4 used for?
What is the band gap of LiVCuO4?
Is LiVCuO4 a metal, semiconductor, or insulator?
Is LiVCuO4 thermodynamically stable?
What is the crystal structure of LiVCuO4?
How many polymorphs of LiVCuO4 are known?
How is LiVCuO4 synthesized?
What elements does LiVCuO4 contain?
Where does the data for LiVCuO4 come from?
How It Compares
As a unique quaternary oxide, LiVCuO4 represents a distinct structural challenge within the broader class of transition metal-based oxides. While many simple binary or ternary oxides exhibit high thermodynamic stability, this compound occupies a metastable state, requiring careful control during processing to maintain its desired configuration. Its role in the field is defined by this structural versatility, serving as a model system for understanding how the interplay between different metallic cations influences the electronic behavior of complex oxide lattices.
Data sources & attribution
- 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)
- 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.
- cod — Data from the Crystallography Open Database (crystallography.net/cod/). Cite: Grazulis et al., J. Appl. Cryst. 42, 726 (2009). (CC0-1.0)
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