LiVSiO4
LiVSiO4 is a semiconducting lithium vanadium silicate that shows promise for synthesis due to its favorable thermodynamic stability.
About LiVSiO4
LiVSiO4 is a complex lithium vanadium silicate that exhibits semiconducting electronic properties. Its structural composition and thermodynamic profile suggest it is a viable candidate for synthesis and further experimental investigation in materials science research. The compound is of significant interest due to its structural diversity, with numerous reported configurations across various databases. This versatility makes it a compelling subject for exploring new functional materials in energy storage and solid-state electronics.
Key Properties
Cross-validated computational properties for LiVSiO4, 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 LiVSiO4. 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 LiVSiO4, 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. |
|---|---|---|---|---|---|
| Cmcm (No. 63) | orthorhombic | 2.05 | 0.0050 | -8.012 | 3.50 |
| Pnma (No. 62) | orthorhombic | 1.85 | 0.0098 | -8.007 | 3.43 |
| Pbcn (No. 60) | orthorhombic | 2.05 | 0.0109 | -8.006 | 3.49 |
| Pnma (No. 62) | orthorhombic | 2.17 | 0.0139 | -8.003 | 3.51 |
| Imma (No. 74) | orthorhombic | 0.85 | 0.0438 | -7.973 | 3.76 |
| P4322 (No. 95) | tetragonal | 1.50 | 0.0489 | -7.968 | 3.70 |
| Cmcm (No. 63) | orthorhombic | 0.00 | 0.0526 | -2.623 | — |
| P4122 (No. 91) | tetragonal | 1.49 | 0.0545 | -7.962 | 3.70 |
| R3 (No. 146) | trigonal | 0.64 | 0.0556 | -7.961 | 2.80 |
| Pnma (No. 62) | orthorhombic | 2.26 | 0.0558 | -7.961 | 3.24 |
| Pc (No. 7) | monoclinic | 2.69 | 0.0596 | -7.957 | 2.69 |
| Pna21 (No. 33) | orthorhombic | 2.63 | 0.0676 | -7.949 | 2.75 |
Applications
Where LiVSiO4 is used.
Frequently Asked Questions
Common questions about LiVSiO4, answered from cross-validated data.
What is LiVSiO4?
LiVSiO4 is a semiconducting lithium vanadium silicate that shows promise for synthesis due to its favorable thermodynamic stability.
What is LiVSiO4 used for?
What is the band gap of LiVSiO4?
Is LiVSiO4 a metal, semiconductor, or insulator?
Is LiVSiO4 thermodynamically stable?
What is the crystal structure of LiVSiO4?
What is the density of LiVSiO4?
How many polymorphs of LiVSiO4 are known?
What elements does LiVSiO4 contain?
Where does the data for LiVSiO4 come from?
How It Compares
As a distinct silicate-based compound, LiVSiO4 occupies a unique position in materials research. While it shares structural characteristics with other lithium-containing silicates, its specific vanadium-based electronic character sets it apart as a specialized candidate for applications requiring semiconducting behavior.
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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