LiB6C
LiB6C is a thermodynamically stable, semiconducting ternary compound consisting of lithium, boron, and carbon.
About LiB6C
LiB6C is a complex ternary compound composed of lithium, boron, and carbon. As a thermodynamically stable phase located on the convex hull, it represents a robust crystalline arrangement that maintains structural integrity under standard conditions. Its semiconducting electronic character suggests potential utility in specialized electronic or optoelectronic device architectures where precise band structure control is required. The existence of multiple reported structures across various databases highlights its significance as a subject of ongoing crystallographic and materials research. By integrating light elements into a stable lattice, this compound offers a unique platform for exploring the interplay between covalent boron-carbon frameworks and intercalated lithium species.
Key Properties
Cross-validated computational properties for LiB6C, 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 LiB6C, 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. |
|---|---|---|---|---|---|
| Amm2 (No. 38) | orthorhombic | 1.39 | 0.0000 | -6.646 | 2.34 |
| Amm2 (No. 38) | — | — | — | — | — |
| Amm2 (No. 38) | Orthorhombic | — | — | — | 2.32 |
| Amm2 (No. 38) | Orthorhombic | — | — | — | 2.35 |
| Amm2 (No. 38) | Orthorhombic | — | — | — | 2.33 |
Applications
Where LiB6C is used.
Frequently Asked Questions
Common questions about LiB6C, answered from cross-validated data.
What is LiB6C?
LiB6C is a thermodynamically stable, semiconducting ternary compound consisting of lithium, boron, and carbon.
What is LiB6C used for?
What is the band gap of LiB6C?
Is LiB6C a metal, semiconductor, or insulator?
Is LiB6C thermodynamically stable?
What is the crystal structure of LiB6C?
What is the density of LiB6C?
How many polymorphs of LiB6C are known?
What elements does LiB6C contain?
Where does the data for LiB6C come from?
How It Compares
As a unique ternary phase, LiB6C occupies a distinct niche within the landscape of light-element ceramics. While many borides and carbides are known for extreme hardness or metallic conductivity, this compound stands out due to its stable semiconducting nature, which differentiates it from more common metallic boride phases.
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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