Mg2V3O8
This compound is a complex oxide containing magnesium and vanadium. It is primarily studied for its structural properties and potential utility in advanced electrochemical systems.
MgOV
Overview
Key Properties
Cross-validated computational properties for Mg2V3O8, 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.
0.88–1.83 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.
0.040 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.
13
3 databases, 6 space groups
Crystallography
Reported Structures
Lowest-energy structures reported for Mg2V3O8, 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. |
|---|---|---|---|---|---|
| P31c (No. 159) | trigonal | 1.83 | 0.0403 | -8.064 | 3.80 |
| P63 (No. 173) | hexagonal | 1.75 | 0.0410 | -8.063 | 3.79 |
| P63mc (No. 186) | hexagonal | 1.46 | 0.0495 | -8.055 | 3.80 |
| C2/m (No. 12) | monoclinic | 0.88 | 0.0562 | -8.048 | 3.83 |
| P2/m (No. 10) | monoclinic | 1.14 | 0.0716 | -8.033 | 3.83 |
| P2 (No. 3) | monoclinic | 0.92 | 0.0820 | -8.022 | 3.81 |
| C2/m (No. 12) | Monoclinic | — | — | — | 3.83 |
| C2/m (No. 12) | Monoclinic | — | — | — | 4.17 |
| P63mc (No. 186) | — | — | — | — | — |
| C2/m (No. 12) | Monoclinic | — | — | — | 3.97 |
| C2/m (No. 12) | — | — | — | — | — |
| C2/m (No. 12) | — | — | — | — | — |
Uses
Applications
Where Mg2V3O8 is used.
Electrochemical energy storage researchSolid-state chemistry studiesCatalysis research
Reference
Frequently Asked Questions
Common questions about Mg2V3O8, answered from cross-validated data.
What is Mg2V3O8?
This compound is a complex oxide containing magnesium and vanadium. It is primarily studied for its structural properties and potential utility in advanced electrochemical systems.
More questions
What is Mg2V3O8 used for?
Mg2V3O8 is used in electrochemical energy storage research, solid-state chemistry studies, and catalysis research.
What is the band gap of Mg2V3O8?
Mg2V3O8 has a DFT-computed band gap of 0.88–1.83 eV across 13 reported structures.
Is Mg2V3O8 a metal, semiconductor, or insulator?
With a band gap up to 1.83 eV it is a semiconductor.
Is Mg2V3O8 thermodynamically stable?
Mg2V3O8 has a lowest energy above hull of 0.040 eV/atom (metastable).
What is the crystal structure of Mg2V3O8?
The lowest-energy reported polymorph of Mg2V3O8 is trigonal symmetry, space group P31c (No. 159).
What is the density of Mg2V3O8?
The computed density of the ground-state structure of Mg2V3O8 is 3.80 g/cm³.
How many polymorphs of Mg2V3O8 are known?
13 structures of Mg2V3O8 are reported across 3 databases, spanning 6 distinct space groups.
What elements does Mg2V3O8 contain?
Mg2V3O8 contains Mg, O, and V (3 elements).
Where does the data for Mg2V3O8 come from?
Mg2V3O8 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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