Li2VBO4
Li2VBO4 is a metastable semiconducting borate compound used in advanced materials research.
About Li2VBO4
Li2VBO4 is a complex borate compound characterized by its semiconducting electronic nature. As a metastable phase, it represents a unique structural configuration within the lithium-vanadium-boron-oxygen system, offering researchers a distinct platform for studying ion transport and electronic behavior in multi-component oxides.
The material has garnered significant interest in materials informatics, with numerous structural variations documented across databases. Its specific arrangement of vanadium and boron polyhedra suggests potential for specialized applications where electronic tuning and structural flexibility are required.
Key Properties
Cross-validated computational properties for Li2VBO4, 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 Li2VBO4. 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 Li2VBO4, 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. |
|---|---|---|---|---|---|
| P21/c (No. 14) | monoclinic | 1.90 | 0.0787 | -7.468 | 2.52 |
| Pna21 (No. 33) | orthorhombic | 2.30 | 0.0974 | -7.449 | 3.01 |
| Pc (No. 7) | monoclinic | 2.28 | 0.0997 | -7.447 | 3.01 |
| Pna21 (No. 33) | orthorhombic | 2.37 | 0.1043 | -7.442 | 2.97 |
| Pmn21 (No. 31) | orthorhombic | 2.05 | 0.1100 | -7.437 | 3.07 |
| C2221 (No. 20) | orthorhombic | 2.08 | 0.1115 | -7.435 | 2.95 |
| Pnma (No. 62) | orthorhombic | 2.04 | 0.1146 | -7.432 | 3.06 |
| Pmn21 (No. 31) | orthorhombic | 0.59 | 0.1713 | -2.368 | — |
| C2221 (No. 20) | orthorhombic | 0.42 | 0.1763 | -2.363 | — |
| P21/c (No. 14) | monoclinic | — | — | — | 2.52 |
| Pc (No. 7) | monoclinic | — | — | — | 3.01 |
| Pna21 (No. 33) | orthorhombic | — | — | — | 3.01 |
Applications
Where Li2VBO4 is used.
Frequently Asked Questions
Common questions about Li2VBO4, answered from cross-validated data.
What is Li2VBO4?
Li2VBO4 is a metastable semiconducting borate compound used in advanced materials research.
What is Li2VBO4 used for?
What is the band gap of Li2VBO4?
Is Li2VBO4 a metal, semiconductor, or insulator?
Is Li2VBO4 thermodynamically stable?
What is the crystal structure of Li2VBO4?
What is the density of Li2VBO4?
How many polymorphs of Li2VBO4 are known?
What elements does Li2VBO4 contain?
Where does the data for Li2VBO4 come from?
How It Compares
As a metastable semiconducting borate, Li2VBO4 occupies a specialized niche in materials science. While it does not share a direct structural family with common battery cathodes, its unique stoichiometry allows it to serve as a model for understanding how vanadium-based frameworks can be stabilized within complex oxide lattices.
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)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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