Li2VCrO4
Li2VCrO4 is a semiconducting lithium-vanadium-chromium oxide that is theoretically stable enough to be a viable candidate for laboratory synthesis.
About Li2VCrO4
Li2VCrO4 is a complex oxide containing lithium, vanadium, and chromium. As a semiconducting material, it exhibits electronic properties that make it a candidate for specialized solid-state applications where charge transport must be carefully managed.
Due to its near-hull thermodynamic stability, this compound is considered a promising target for experimental synthesis. Its structural diversity, supported by a significant number of reported configurations across databases, suggests a flexible lattice capable of accommodating various ionic arrangements.
Key Properties
Cross-validated computational properties for Li2VCrO4, aggregated across 2 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 Li2VCrO4. 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 Li2VCrO4, 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/m (No. 12) | monoclinic | 0.98 | 0.0020 | -7.742 | 4.02 |
| C2/c (No. 15) | monoclinic | 1.63 | 0.0047 | -7.740 | 3.99 |
| C2/m (No. 12) | monoclinic | 1.53 | 0.0052 | -7.739 | 3.97 |
| P-1 (No. 2) | triclinic | 1.77 | 0.0062 | -7.738 | 4.00 |
| C2/m (No. 12) | monoclinic | 0.00 | 0.0063 | -2.374 | — |
| P2/c (No. 13) | monoclinic | 1.72 | 0.0064 | -7.738 | 3.99 |
| P2/m (No. 10) | monoclinic | 0.93 | 0.0098 | -7.735 | 4.03 |
| P1 (No. 1) | triclinic | 1.93 | 0.0120 | -7.733 | 3.99 |
| P-1 (No. 2) | triclinic | 1.32 | 0.0195 | -7.725 | 3.98 |
| P-1 (No. 2) | triclinic | 1.32 | 0.0201 | -7.724 | 3.99 |
| P-1 (No. 2) | triclinic | 1.27 | 0.0202 | -7.724 | 3.99 |
| Imma (No. 74) | orthorhombic | 1.73 | 0.0225 | -7.722 | 4.01 |
Applications
Where Li2VCrO4 is used.
Frequently Asked Questions
Common questions about Li2VCrO4, answered from cross-validated data.
What is Li2VCrO4?
Li2VCrO4 is a semiconducting lithium-vanadium-chromium oxide that is theoretically stable enough to be a viable candidate for laboratory synthesis.
What is Li2VCrO4 used for?
What is the band gap of Li2VCrO4?
Is Li2VCrO4 a metal, semiconductor, or insulator?
Is Li2VCrO4 thermodynamically stable?
What is the crystal structure of Li2VCrO4?
What is the density of Li2VCrO4?
How many polymorphs of Li2VCrO4 are known?
What elements does Li2VCrO4 contain?
Where does the data for Li2VCrO4 come from?
How It Compares
As a unique lithium-based transition metal oxide, Li2VCrO4 occupies a distinct niche in materials research. Without direct structural analogs in this specific chemical family, it serves as a primary example of how mixed-metal oxides can be tuned to achieve semiconducting behavior while maintaining the structural integrity required for potential integration into functional devices.
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)
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