NaV3F7
This inorganic compound is a fluoride material containing sodium and vanadium. It is primarily studied for its structural properties and potential roles in advanced materials research.
FNaV
Overview
Key Properties
Cross-validated computational properties for NaV3F7, 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.
1.45 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.
0.085 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.
5
3 databases, 2 space groups
Crystallography
Reported Structures
Lowest-energy structures reported for NaV3F7, 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. |
|---|---|---|---|---|---|
| C2/c (No. 15) | monoclinic | 1.45 | 0.0850 | -9.088 | 3.47 |
| C2/c (No. 15) | Monoclinic | — | — | — | 3.47 |
| C2/c (No. 15) | Monoclinic | — | — | — | 3.75 |
| C2/c (No. 15) | Monoclinic | — | — | — | 3.72 |
| Imma (No. 74) | — | — | — | — | — |
Uses
Applications
Where NaV3F7 is used.
Materials science researchSolid-state chemistry studies
Reference
Frequently Asked Questions
Common questions about NaV3F7, answered from cross-validated data.
What is NaV3F7?
This inorganic compound is a fluoride material containing sodium and vanadium. It is primarily studied for its structural properties and potential roles in advanced materials research.
More questions
What is NaV3F7 used for?
NaV3F7 is used in materials science research and solid-state chemistry studies.
What is the band gap of NaV3F7?
NaV3F7 has a DFT-computed band gap of 1.45 eV across 5 reported structures.
Is NaV3F7 a metal, semiconductor, or insulator?
With a band gap up to 1.45 eV it is a semiconductor.
Is NaV3F7 thermodynamically stable?
NaV3F7 has a lowest energy above hull of 0.085 eV/atom (metastable).
What is the crystal structure of NaV3F7?
The lowest-energy reported polymorph of NaV3F7 is monoclinic symmetry, space group C2/c (No. 15).
What is the density of NaV3F7?
The computed density of the ground-state structure of NaV3F7 is 3.47 g/cm³.
How many polymorphs of NaV3F7 are known?
5 structures of NaV3F7 are reported across 3 databases, spanning 2 distinct space groups.
What elements does NaV3F7 contain?
NaV3F7 contains F, Na, and V (3 elements).
Where does the data for NaV3F7 come from?
NaV3F7 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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