LiBC
LiBC is a thermodynamically stable, semiconducting ternary compound consisting of lithium, boron, and carbon.
About LiBC
LiBC is a distinct ternary compound composed of lithium, boron, and carbon. As a thermodynamically stable material residing on the convex hull, it represents a robust structural arrangement that has garnered significant interest within computational materials databases. Its electronic character is defined as semiconducting, marking it as a subject of ongoing investigation for its unique physical properties. The material is characterized by a notable degree of structural diversity, with multiple reported configurations identified across leading research databases. This structural richness highlights its potential utility in specialized electronic or structural applications where stability and specific semiconducting behavior are required.
Key Properties
Cross-validated computational properties for LiBC, 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 LiBC. 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 LiBC, 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 | 1.27 | 0.0000 | -0.470 | — |
| P63/mmc (No. 194) | hexagonal | 1.27 | 0.0000 | -0.470 | — |
| P63/mmc (No. 194) | hexagonal | 1.27 | 0.0000 | -0.470 | — |
| — | — | 1.22 | 0.0000 | -0.382 | — |
| P63/mmc (No. 194) | hexagonal | 0.85 | 0.0000 | -6.314 | 2.18 |
| — | — | 1.05 | 0.0001 | -0.382 | — |
| P63/mmc (No. 194) | hexagonal | 1.30 | 0.0001 | -0.470 | — |
| — | — | 1.05 | 0.0003 | -0.382 | — |
| — | — | 2.40 | 0.4689 | 0.086 | — |
| — | — | 0.39 | 0.7178 | 0.335 | — |
| — | — | 0.00 | 1.0303 | 0.648 | — |
| P63/mmc (No. 194) | hexagonal | 0.00 | 1.5262 | -4.788 | 1.89 |
Applications
Where LiBC is used.
Patent Landscape
1 patent reference LiBC or close compositional variants.
| Patent | Title | Assignee | Granted |
|---|---|---|---|
| 7144562 | Synthesis of LiBC and hole-doped Li1-xBC | — | — |
Frequently Asked Questions
Common questions about LiBC, answered from cross-validated data.
What is LiBC?
LiBC is a thermodynamically stable, semiconducting ternary compound consisting of lithium, boron, and carbon.
What is LiBC used for?
What is the band gap of LiBC?
Is LiBC a metal, semiconductor, or insulator?
Is LiBC thermodynamically stable?
What is the crystal structure of LiBC?
How many polymorphs of LiBC are known?
What elements does LiBC contain?
Where does the data for LiBC come from?
How It Compares
As a unique ternary phase, LiBC serves as a foundational example of lithium-based borocarbides. Without direct structural siblings in this specific classification, it stands as a primary reference point for researchers exploring the stability and electronic tuning of light-element semiconductors.
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)
- 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)
- materials_project — Data from the Materials Project (materialsproject.org). Cite: Jain et al., APL Materials 1, 011002 (2013). (CC-BY-4.0)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
Analyze LiBC in the Lattice Graph platform
Polymorph comparison, confidence scoring, supply-chain risk, and patent monitoring — across 85 source databases.
Explore the Platform →