LiNbSe2
LiNbSe2 is a stable, semiconducting ternary compound consisting of lithium, niobium, and selenium that is primarily utilized in fundamental materials research.
About LiNbSe2
LiNbSe2 is a thermodynamically stable ternary compound composed of lithium, niobium, and selenium. As a semiconducting material, it sits on the convex hull, indicating a high degree of stability that makes it a significant subject for structural and electronic investigations.
The compound is characterized by a rich structural landscape, with multiple reported configurations across various databases. This diversity in its structural identity highlights its importance in fundamental materials research, particularly for those exploring the interplay between alkali metal intercalation and transition metal chalcogenide frameworks.
Key Properties
Cross-validated computational properties for LiNbSe2, 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 LiNbSe2, 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. |
|---|---|---|---|---|---|
| P63/mmc (No. 194) | hexagonal | 0.73 | 0.0000 | -15.173 | 5.85 |
| — | — | — | — | — | 5.70 |
| — | — | — | — | — | 5.70 |
| — | — | — | — | — | 5.67 |
| P63/mmc (No. 194) | — | — | — | — | — |
| P3m1 (No. 156) | — | — | — | — | — |
| R-3m (No. 166) | — | — | — | — | — |
Applications
Where LiNbSe2 is used.
Frequently Asked Questions
Common questions about LiNbSe2, answered from cross-validated data.
What is LiNbSe2?
LiNbSe2 is a stable, semiconducting ternary compound consisting of lithium, niobium, and selenium that is primarily utilized in fundamental materials research.
What is LiNbSe2 used for?
What is the band gap of LiNbSe2?
Is LiNbSe2 a metal, semiconductor, or insulator?
Is LiNbSe2 thermodynamically stable?
What is the crystal structure of LiNbSe2?
What is the density of LiNbSe2?
How many polymorphs of LiNbSe2 are known?
What elements does LiNbSe2 contain?
Where does the data for LiNbSe2 come from?
How It Compares
As a distinct ternary chalcogenide, LiNbSe2 serves as a foundational example of stable lithium-containing transition metal systems. Without direct structural siblings in this context, it stands as a primary reference point for researchers studying the electronic and thermodynamic behavior of lithium-intercalated niobium selenide architectures.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- omat24 — Data from OMat24 (Meta FAIR). Cite: Barroso-Luque et al., arXiv 2410.12771 (2024).
- jarvis — Data from JARVIS (NIST). Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020).
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