LiVSiO5
LiVSiO5 is a metastable, semiconducting quaternary oxide composed of lithium, vanadium, silicon, and oxygen.
About LiVSiO5
LiVSiO5 is a complex quaternary oxide that exhibits semiconducting electronic behavior. As a metastable material, it represents a specialized phase within the broader landscape of lithium-vanadium-silicate chemistry, drawing interest from researchers investigating non-equilibrium structural configurations.
Its composition of lithium, vanadium, silicon, and oxygen allows for diverse coordination environments. The material is notable for its presence across multiple structural databases, reflecting its significance in fundamental solid-state research and the exploration of synthetic inorganic frameworks.
Key Properties
Cross-validated computational properties for LiVSiO5, 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 LiVSiO5. 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 LiVSiO5, 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/m (No. 11) | monoclinic | 1.83 | 0.0202 | -2.622 | — |
| P21/m (No. 11) | monoclinic | 1.84 | 0.0341 | -2.608 | — |
| Cmme (No. 67) | orthorhombic | 1.46 | 0.0528 | -2.589 | — |
| P21/m (No. 11) | monoclinic | 2.04 | 0.0568 | -7.833 | 3.07 |
| Cmme (No. 67) | orthorhombic | 1.76 | 0.0723 | -7.817 | 2.97 |
| Pmc21 (No. 26) | orthorhombic | 2.05 | 0.0913 | -7.798 | 2.92 |
| P21/m (No. 11) | monoclinic | — | — | — | 3.16 |
| P21/m (No. 11) | monoclinic | — | — | — | 3.01 |
| Pmc21 (No. 26) | orthorhombic | — | — | — | 3.14 |
| P21/m (No. 11) | monoclinic | — | — | — | 2.94 |
| Pmc21 (No. 26) | orthorhombic | — | — | — | 2.99 |
| Pmc21 (No. 26) | orthorhombic | — | — | — | 2.92 |
Applications
Where LiVSiO5 is used.
Frequently Asked Questions
Common questions about LiVSiO5, answered from cross-validated data.
What is LiVSiO5?
LiVSiO5 is a metastable, semiconducting quaternary oxide composed of lithium, vanadium, silicon, and oxygen.
What is LiVSiO5 used for?
What is the band gap of LiVSiO5?
Is LiVSiO5 a metal, semiconductor, or insulator?
Is LiVSiO5 thermodynamically stable?
What is the crystal structure of LiVSiO5?
How many polymorphs of LiVSiO5 are known?
What elements does LiVSiO5 contain?
Where does the data for LiVSiO5 come from?
How It Compares
As a unique quaternary oxide, LiVSiO5 occupies a distinct niche in materials science. Without direct structural siblings in this specific class, it serves as a primary reference point for understanding the interplay between vanadium oxidation states and silicate network stability in metastable lithium-containing systems.
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)
- 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.
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