Na6MgV2(S3O)2
Na6MgV2(S3O)2 has a DFT band gap of Metallic / not reported across 9 reported structures in 2 space groups; its lowest-energy polymorph is Monoclinic (Cm (No. 8)). Cross-validated across 1 computational databases.
At a glance
Key Properties
Cross-validated computational properties for Na6MgV2(S3O)2, aggregated across 1 database.
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.
Metallic / not reported
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.
—
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.
Not assessed
1 DFT source
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
9
1 database, 2 space groups
Crystallography
Reported Structures
Lowest-energy structures reported for Na6MgV2(S3O)2, 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. |
|---|---|---|---|---|---|
| Cm (No. 8) | Monoclinic | — | — | — | 2.28 |
| Cm (No. 8) | Monoclinic | — | — | — | 2.39 |
| Cm (No. 8) | Monoclinic | — | — | — | 2.33 |
| Cm (No. 8) | Monoclinic | — | — | — | 2.16 |
| Cm (No. 8) | Monoclinic | — | — | — | 2.27 |
| Cm (No. 8) | Monoclinic | — | — | — | 2.21 |
| P1 (No. 1) | Triclinic | — | — | — | 2.20 |
| P1 (No. 1) | Triclinic | — | — | — | 2.30 |
| P1 (No. 1) | Triclinic | — | — | — | 2.24 |
Reference
Frequently Asked Questions
Common questions about Na6MgV2(S3O)2, answered from cross-validated data.
What is the band gap of Na6MgV2(S3O)2?
Na6MgV2(S3O)2 is computed to be metallic (no band gap) in the reported DFT structures.
More questions
Is Na6MgV2(S3O)2 a metal, semiconductor, or insulator?
Computed band structures report no gap, so it is metallic.
What is the crystal structure of Na6MgV2(S3O)2?
The lowest-energy reported polymorph of Na6MgV2(S3O)2 is Monoclinic symmetry, space group Cm (No. 8).
What is the density of Na6MgV2(S3O)2?
The computed density of the ground-state structure of Na6MgV2(S3O)2 is 2.28 g/cm³.
How many polymorphs of Na6MgV2(S3O)2 are known?
9 structures of Na6MgV2(S3O)2 are reported across 1 database, spanning 2 distinct space groups.
What elements does Na6MgV2(S3O)2 contain?
Na6MgV2(S3O)2 contains Mg, Na, O, S, and V (5 elements).
Where does the data for Na6MgV2(S3O)2 come from?
Na6MgV2(S3O)2 data is cross-referenced from mpaloe.
Explore
Related Compounds
Other Polyanion Sulfate Cathodes in the database.
Data sources & attribution
- mpaloe — Data from mpaloe.
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