LiVBO4
LiVBO4 is a metastable, semiconducting lithium borate compound of interest for its structural complexity and electronic properties.
About LiVBO4
LiVBO4 is a complex borate compound characterized by its semiconducting electronic nature. As a metastable material, it represents a unique structural configuration that offers intriguing possibilities for solid-state chemistry and materials design.
Its existence across multiple structural databases highlights its significance in ongoing research. By investigating its atomic arrangement, scientists aim to better understand the stability and functional potential of lithium-based borates in various technological contexts.
Key Properties
Cross-validated computational properties for LiVBO4, 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 LiVBO4. 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 LiVBO4, 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. |
|---|---|---|---|---|---|
| Pnma (No. 62) | orthorhombic | 2.53 | 0.0551 | -7.953 | 3.31 |
| Pnma (No. 62) | orthorhombic | 0.85 | 0.0734 | -2.505 | — |
| Ccc2 (No. 37) | orthorhombic | 2.69 | 0.0766 | -7.931 | 2.56 |
| Pc (No. 7) | monoclinic | 1.43 | 0.0962 | -7.912 | 2.78 |
| I-4 (No. 82) | tetragonal | 1.59 | 0.1009 | -7.907 | 2.83 |
| R-3 (No. 148) | trigonal | 0.21 | 0.1029 | -7.905 | 3.02 |
| R3 (No. 146) | trigonal | 0.40 | 0.1037 | -7.904 | 2.92 |
| Pnma (No. 62) | orthorhombic | 1.83 | 0.1039 | -7.904 | 3.28 |
| I-4 (No. 82) | tetragonal | 0.00 | 0.1196 | -2.459 | — |
| Pc (No. 7) | monoclinic | 0.02 | 0.1199 | -2.459 | — |
| Pnma (No. 62) | orthorhombic | 0.00 | 0.1316 | -2.447 | — |
| I-4 (No. 82) | tetragonal | 0.00 | 0.1336 | -2.445 | — |
Applications
Where LiVBO4 is used.
Frequently Asked Questions
Common questions about LiVBO4, answered from cross-validated data.
What is LiVBO4?
LiVBO4 is a metastable, semiconducting lithium borate compound of interest for its structural complexity and electronic properties.
What is LiVBO4 used for?
What is the band gap of LiVBO4?
Is LiVBO4 a metal, semiconductor, or insulator?
Is LiVBO4 thermodynamically stable?
What is the crystal structure of LiVBO4?
What is the density of LiVBO4?
How many polymorphs of LiVBO4 are known?
What elements does LiVBO4 contain?
Where does the data for LiVBO4 come from?
How It Compares
As a distinct member of the borate family, LiVBO4 serves as a critical case study for understanding the structural diversity of metastable lithium-containing frameworks. Without direct structural siblings in this specific grouping, it stands as a unique reference point for evaluating how vanadium and boron coordination influences the semiconducting behavior of complex oxides.
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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