Li7VN4
Li7VN4 is a thermodynamically stable, wide-band-gap insulating lithium vanadium nitride compound.
About Li7VN4
Li7VN4 is a complex ternary nitride characterized by its wide-band-gap insulating electronic profile. As a material that resides on the convex hull, it exhibits significant thermodynamic stability, making it a compelling subject for fundamental research into lithium-rich nitrogen-based frameworks.
Its structural diversity is highlighted by multiple reported configurations across various databases. This stability and electronic nature suggest potential utility in advanced solid-state applications where insulating behavior and chemical robustness are required.
Key Properties
Cross-validated computational properties for Li7VN4, 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 Li7VN4. 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 Li7VN4, 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. |
|---|---|---|---|---|---|
| — | — | 3.32 | 0.0000 | -0.855 | — |
| Pa-3 (No. 205) | cubic | 3.05 | 0.0000 | -0.956 | — |
| Pa-3 (No. 205) | cubic | 3.01 | 0.0000 | -6.568 | 2.41 |
| — | — | 3.13 | 0.0031 | -0.852 | — |
| P-43n (No. 218) | cubic | 2.84 | 0.0034 | -6.565 | 2.40 |
| — | — | 2.35 | 0.0069 | -0.848 | — |
| P42/nmc (No. 137) | tetragonal | 2.19 | 0.0071 | -6.561 | 2.30 |
| P42/nmc (No. 137) | tetragonal | 2.25 | 0.0079 | -0.948 | — |
| P42/nmc (No. 137) | tetragonal | — | — | — | 2.32 |
| P42/nmc (No. 137) | tetragonal | — | — | — | 2.34 |
| P42/nmc (No. 137) | tetragonal | — | — | — | 2.36 |
| Pa-3 (No. 205) | cubic | — | — | — | 1.17 |
Applications
Where Li7VN4 is used.
Frequently Asked Questions
Common questions about Li7VN4, answered from cross-validated data.
What is Li7VN4?
Li7VN4 is a thermodynamically stable, wide-band-gap insulating lithium vanadium nitride compound.
What is Li7VN4 used for?
What is the band gap of Li7VN4?
Is Li7VN4 a metal, semiconductor, or insulator?
Is Li7VN4 thermodynamically stable?
What is the crystal structure of Li7VN4?
What is the density of Li7VN4?
How many polymorphs of Li7VN4 are known?
What elements does Li7VN4 contain?
Where does the data for Li7VN4 come from?
How It Compares
As a distinct ternary nitride, Li7VN4 occupies a specialized niche in materials science. Unlike simpler binary nitrides, its complex stoichiometry allows for unique structural arrangements that contribute to its inherent stability and insulating characteristics.
Data sources & attribution
- 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)
- 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)
- cod — Data from the Crystallography Open Database (crystallography.net/cod/). Cite: Grazulis et al., J. Appl. Cryst. 42, 726 (2009). (CC0-1.0)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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