NaLiV2O6
NaLiV2O6 is a stable, insulating mixed-alkali vanadium oxide used in fundamental materials science research.
About NaLiV2O6
NaLiV2O6 is a complex oxide featuring a stable arrangement of sodium, lithium, and vanadium. As a thermodynamically stable compound residing on the convex hull, it exhibits robust structural integrity, making it a reliable candidate for fundamental materials research.
Characterized as a wide-band-gap insulator, this material possesses electronic properties typical of insulating oxides. Its structural diversity, evidenced by multiple reported configurations across databases, highlights its versatility in solid-state chemistry.
Key Properties
Cross-validated computational properties for NaLiV2O6, 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.
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.
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.
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
Cross-Source DFT Agreement
How well independent DFT databases agree on the thermodynamics of NaLiV2O6. Tight agreement means computed properties can be trusted without re-running calculations.
Agreement ScoreA normalized confidence score summarizing how closely independent DFT databases agree. Higher scores mean tighter cross-source agreement.
Hull SpreadDifference between the highest and lowest energy-above-hull values reported by comparable sources. Smaller spread means less thermodynamic disagreement.
Sources ComparedNumber and names of computational sources with comparable entries for this formula.
Space Group ConsensusWhether independent sources predict the same crystal symmetry for the lowest-energy structure.
Reported Structures
Lowest-energy structures reported for NaLiV2O6, 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 | 2.96 | 0.0000 | -2.499 | — |
| C2/c (No. 15) | monoclinic | 3.13 | 0.0004 | -7.512 | 2.59 |
| C2/c (No. 15) | monoclinic | 3.08 | 0.0113 | -7.501 | 2.83 |
| P1 (No. 1) | triclinic | 3.07 | 0.0155 | -7.497 | 2.78 |
| — | — | 3.31 | 0.0604 | -2.363 | — |
| C2/c (No. 15) | monoclinic | — | — | — | 2.90 |
| C2/c (No. 15) | monoclinic | — | — | — | 2.80 |
| C2/c (No. 15) | monoclinic | — | — | — | 2.83 |
| C2/c (No. 15) | monoclinic | — | — | — | 3.07 |
| C2/c (No. 15) | monoclinic | — | — | — | 2.66 |
| C2/c (No. 15) | monoclinic | — | — | — | 2.59 |
Applications
Where NaLiV2O6 is used.
Frequently Asked Questions
Common questions about NaLiV2O6, answered from cross-validated data.
What is NaLiV2O6?
NaLiV2O6 is a stable, insulating mixed-alkali vanadium oxide used in fundamental materials science research.
What is NaLiV2O6 used for?
What is the band gap of NaLiV2O6?
Is NaLiV2O6 a metal, semiconductor, or insulator?
Is NaLiV2O6 thermodynamically stable?
What is the crystal structure of NaLiV2O6?
How many polymorphs of NaLiV2O6 are known?
What elements does NaLiV2O6 contain?
Where does the data for NaLiV2O6 come from?
How It Compares
As a distinct oxide, NaLiV2O6 occupies a unique position within the broader landscape of mixed-alkali vanadium compounds. Its thermodynamic stability distinguishes it as a particularly well-defined phase, providing a stable baseline for investigating the interplay between alkali metal coordination and vanadium-oxygen frameworks.
Data sources & attribution
- jarvis — Data from JARVIS (jarvis.nist.gov), NIST. Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020). (LicenseRef-US-Gov-PD)
- materials_project — Data from the Materials Project (materialsproject.org). Cite: Jain et al., APL Materials 1, 011002 (2013). (CC-BY-4.0)
- oqmd — Data from the OQMD (oqmd.org). Cite: Saal et al., JOM 65, 1501 (2013); Kirklin et al., npj Comp. Mater. 1, 15010 (2015). (CC-BY-4.0)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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