MgV6O5F19
This complex inorganic compound is a fluoride-oxide material containing magnesium and vanadium. It is primarily studied in the context of solid-state chemistry and materials research for its unique structural properties.
FMgOV
Overview
Key Properties
Cross-validated computational properties for MgV6O5F19, 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.
0.58–1.28 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.
0.030 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
1 DFT source
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
53
2 databases, 1 space group
Crystallography
Reported Structures
Lowest-energy structures reported for MgV6O5F19, 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. |
|---|---|---|---|---|---|
| P1 (No. 1) | triclinic | 1.13 | 0.0303 | -6.657 | 2.91 |
| P1 (No. 1) | triclinic | 0.99 | 0.0314 | -6.656 | 2.89 |
| P1 (No. 1) | triclinic | 1.06 | 0.0325 | -6.655 | 2.88 |
| P1 (No. 1) | triclinic | 1.07 | 0.0411 | -6.647 | 2.86 |
| P1 (No. 1) | triclinic | 0.77 | 0.0441 | -6.644 | 2.89 |
| P1 (No. 1) | triclinic | 0.82 | 0.0447 | -6.643 | 2.88 |
| P1 (No. 1) | triclinic | 1.06 | 0.0465 | -6.641 | 2.86 |
| P1 (No. 1) | triclinic | 0.86 | 0.0472 | -6.640 | 2.82 |
| P1 (No. 1) | triclinic | 1.09 | 0.0500 | -6.638 | 2.87 |
| P1 (No. 1) | triclinic | 0.65 | 0.0527 | -6.635 | 2.91 |
| P1 (No. 1) | triclinic | 1.28 | 0.0532 | -6.635 | 2.98 |
| P1 (No. 1) | triclinic | 0.90 | 0.0539 | -6.634 | 2.85 |
Uses
Applications
Where MgV6O5F19 is used.
Materials science researchSolid-state chemistry studies
Reference
Frequently Asked Questions
Common questions about MgV6O5F19, answered from cross-validated data.
What is MgV6O5F19?
This complex inorganic compound is a fluoride-oxide material containing magnesium and vanadium. It is primarily studied in the context of solid-state chemistry and materials research for its unique structural properties.
More questions
What is MgV6O5F19 used for?
MgV6O5F19 is used in materials science research and solid-state chemistry studies.
What is the band gap of MgV6O5F19?
MgV6O5F19 has a DFT-computed band gap of 0.58–1.28 eV across 53 reported structures.
Is MgV6O5F19 a metal, semiconductor, or insulator?
With a band gap up to 1.28 eV it is a semiconductor.
Is MgV6O5F19 thermodynamically stable?
MgV6O5F19 has a lowest energy above hull of 0.030 eV/atom (metastable).
What is the crystal structure of MgV6O5F19?
The lowest-energy reported polymorph of MgV6O5F19 is triclinic symmetry, space group P1 (No. 1).
What is the density of MgV6O5F19?
The computed density of the ground-state structure of MgV6O5F19 is 2.91 g/cm³.
How many polymorphs of MgV6O5F19 are known?
53 structures of MgV6O5F19 are reported across 2 databases, spanning 1 distinct space group.
What elements does MgV6O5F19 contain?
MgV6O5F19 contains F, Mg, O, and V (4 elements).
Where does the data for MgV6O5F19 come from?
MgV6O5F19 data is cross-referenced from materials_project, mpaloe.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- mpaloe — Data from mpaloe.
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