LiVBO3
LiVBO3 is a metastable, semiconducting lithium vanadium borate compound used in materials science research.
About LiVBO3
LiVBO3 is a complex borate compound containing lithium and vanadium. As a semiconducting material, it represents an interesting subject for studies into electronic properties and structural diversity within quaternary oxide systems.
Although it is classified as a metastable phase, the existence of multiple reported structures highlights its significance in materials science. It serves as a valuable case study for researchers investigating the synthesis and stability of lithium-based transition metal borates.
Key Properties
Cross-validated computational properties for LiVBO3, 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 LiVBO3. 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 LiVBO3, 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. |
|---|---|---|---|---|---|
| — | — | 2.82 | 0.0303 | -2.471 | — |
| P-6 (No. 174) | hexagonal | 1.74 | 0.0801 | -7.907 | 3.13 |
| P-1 (No. 2) | triclinic | 2.22 | 0.0968 | -7.890 | 3.18 |
| P-1 (No. 2) | triclinic | 0.59 | 0.2468 | -2.206 | — |
| P-1 (No. 2) | triclinic | — | — | — | 3.36 |
| P-1 (No. 2) | triclinic | — | — | — | 3.28 |
| P-1 (No. 2) | triclinic | — | — | — | 3.18 |
Applications
Where LiVBO3 is used.
Frequently Asked Questions
Common questions about LiVBO3, answered from cross-validated data.
What is LiVBO3?
LiVBO3 is a metastable, semiconducting lithium vanadium borate compound used in materials science research.
What is LiVBO3 used for?
What is the band gap of LiVBO3?
Is LiVBO3 a metal, semiconductor, or insulator?
Is LiVBO3 thermodynamically stable?
What is the crystal structure of LiVBO3?
What is the density of LiVBO3?
How many polymorphs of LiVBO3 are known?
What elements does LiVBO3 contain?
Where does the data for LiVBO3 come from?
How It Compares
As a unique quaternary borate, LiVBO3 occupies a specialized niche in materials research. Without direct structural siblings in this specific class, it stands as an independent example of how lithium and vanadium can be integrated into a borate framework to achieve semiconducting behavior.
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)
- 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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