LiVSiO5
This compound is a lithium vanadium silicate mineral that belongs to the silicate structural family. It is primarily studied in materials science for its potential electrochemical properties and its role in understanding complex crystal structures.
LiOSiV
Overview
Key Properties
Cross-validated computational properties for LiVSiO5, 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.
1.90–2.17 eV
Range across DFT structures
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.
0.057 eV/atom
Best (lowest) across sources
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.
Metastable
2 DFT sources
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
15
3 databases, 3 space groups
Crystallography
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 | 2.17 | 0.0568 | -7.833 | 3.07 |
| Cmme (No. 67) | orthorhombic | 1.90 | 0.0723 | -7.817 | 2.97 |
| Pmc21 (No. 26) | orthorhombic | 2.09 | 0.0913 | -7.798 | 2.92 |
| P21/m (No. 11) | Monoclinic | — | — | — | 2.94 |
| P21/m (No. 11) | Monoclinic | — | — | — | 3.16 |
| P21/m (No. 11) | Monoclinic | — | — | — | 3.01 |
| P21/m (No. 11) | — | — | — | — | — |
| P21/m (No. 11) | — | — | — | — | — |
| Pmc21 (No. 26) | Orthorhombic | — | — | — | 2.92 |
| Cmme (No. 67) | Orthorhombic | — | — | — | 3.20 |
| Cmme (No. 67) | — | — | — | — | — |
| Pmc21 (No. 26) | Orthorhombic | — | — | — | 3.14 |
Uses
Applications
Where LiVSiO5 is used.
Materials science researchSolid-state chemistry studiesCrystallographic analysis
Reference
Frequently Asked Questions
Common questions about LiVSiO5, answered from cross-validated data.
What is LiVSiO5?
This compound is a lithium vanadium silicate mineral that belongs to the silicate structural family. It is primarily studied in materials science for its potential electrochemical properties and its role in understanding complex crystal structures.
More questions
What is LiVSiO5 used for?
LiVSiO5 is used in materials science research, solid-state chemistry studies, and crystallographic analysis.
What is the band gap of LiVSiO5?
LiVSiO5 has a DFT-computed band gap of 1.90–2.17 eV across 15 reported structures.
Is LiVSiO5 a metal, semiconductor, or insulator?
With a band gap up to 2.17 eV it is a semiconductor.
Is LiVSiO5 thermodynamically stable?
LiVSiO5 has a lowest energy above hull of 0.057 eV/atom (metastable).
What is the crystal structure of LiVSiO5?
The lowest-energy reported polymorph of LiVSiO5 is monoclinic symmetry, space group P21/m (No. 11).
What is the density of LiVSiO5?
The computed density of the ground-state structure of LiVSiO5 is 3.07 g/cm³.
How many polymorphs of LiVSiO5 are known?
15 structures of LiVSiO5 are reported across 3 databases, spanning 3 distinct space groups.
What elements does LiVSiO5 contain?
LiVSiO5 contains Li, O, Si, and V (4 elements).
Where does the data for LiVSiO5 come from?
LiVSiO5 data is cross-referenced from materials_project, mpaloe, jarvis.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- mpaloe — Data from mpaloe.
- jarvis — Data from JARVIS (NIST). Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020).
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