Li2NbCr3O8
Li2NbCr3O8 is a stable, semiconducting quaternary oxide containing lithium, niobium, and chromium.
About Li2NbCr3O8
Li2NbCr3O8 is a complex oxide composed of lithium, niobium, chromium, and oxygen. As a thermodynamically stable phase residing on the convex hull, it represents a robust crystalline arrangement that maintains structural integrity under standard conditions.
This material exhibits semiconducting electronic behavior, making it an interesting candidate for investigations into electronic and optoelectronic applications. Its existence across multiple structural databases highlights its significance as a well-characterized member of the lithium-transition metal oxide family.
Key Properties
Cross-validated computational properties for Li2NbCr3O8, 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.
Reported Structures
Lowest-energy structures reported for Li2NbCr3O8, 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. |
|---|---|---|---|---|---|
| P63mc (No. 186) | hexagonal | 1.94 | 0.0001 | -8.459 | 4.34 |
| P4332 (No. 212) | cubic | 2.33 | 0.0096 | -8.449 | 4.18 |
| R-3m (No. 166) | trigonal | 1.98 | 0.0148 | -8.444 | 4.18 |
| P63mc (No. 186) | — | — | — | — | — |
| P63mc (No. 186) | — | — | — | — | — |
| R-3m (No. 166) | — | — | — | — | — |
| R-3m (No. 166) | Trigonal | — | — | — | 4.50 |
| P63mc (No. 186) | Hexagonal | — | — | — | 4.34 |
| P63mc (No. 186) | Hexagonal | — | — | — | 4.52 |
| R-3m (No. 166) | Trigonal | — | — | — | 4.18 |
| R-3m (No. 166) | Trigonal | — | — | — | 4.33 |
| P63mc (No. 186) | Hexagonal | — | — | — | 4.71 |
Applications
Where Li2NbCr3O8 is used.
Frequently Asked Questions
Common questions about Li2NbCr3O8, answered from cross-validated data.
What is Li2NbCr3O8?
Li2NbCr3O8 is a stable, semiconducting quaternary oxide containing lithium, niobium, and chromium.
What is Li2NbCr3O8 used for?
What is the band gap of Li2NbCr3O8?
Is Li2NbCr3O8 a metal, semiconductor, or insulator?
Is Li2NbCr3O8 thermodynamically stable?
What is the crystal structure of Li2NbCr3O8?
What is the density of Li2NbCr3O8?
How many polymorphs of Li2NbCr3O8 are known?
What elements does Li2NbCr3O8 contain?
Where does the data for Li2NbCr3O8 come from?
How It Compares
As a unique complex oxide, Li2NbCr3O8 serves as a distinct example of how lithium and multiple transition metals can be integrated into a single, stable lattice structure. It represents a specialized case within the broader landscape of multicomponent oxides, where the interplay between niobium and chromium dictates its specific semiconducting characteristics.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- jarvis — Data from JARVIS (NIST). Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020).
- mpaloe — Data from mpaloe.
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