LiB
LiB is a stable, semiconducting compound formed from lithium and boron that is noted for its extensive structural diversity.
About LiB
LiB is a binary compound composed of lithium and boron that exhibits semiconducting electronic properties. As a thermodynamically stable phase located on the convex hull, it represents a robust configuration of these two light elements, making it a subject of significant interest for fundamental materials research. The material is characterized by a high degree of structural complexity, with numerous reported configurations across various databases. This structural richness suggests a versatile platform for exploring how atomic arrangements influence electronic behavior in light-element systems.
Key Properties
Cross-validated computational properties for LiB, 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 LiB. 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 LiB, 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 | 0.00 | 0.0000 | -0.251 | — |
| P63/mmc (No. 194) | hexagonal | 0.00 | 0.0000 | -5.091 | 1.37 |
| R-3m (No. 166) | trigonal | 0.00 | 0.0296 | -0.222 | — |
| Imma (No. 74) | orthorhombic | 0.00 | 0.0320 | -0.219 | — |
| — | — | 0.00 | 0.0569 | -0.103 | — |
| Pnma (No. 62) | orthorhombic | 0.00 | 0.0620 | -0.189 | — |
| Pnma (No. 62) | orthorhombic | 0.00 | 0.0707 | -5.020 | 1.09 |
| Imma (No. 74) | orthorhombic | 0.38 | 0.0709 | -5.020 | 1.09 |
| Fd-3m (No. 227) | cubic | 1.43 | 0.3795 | -4.712 | 2.10 |
| Fd-3m (No. 227) | cubic | 1.50 | 0.3978 | 0.147 | — |
| Pmma (No. 51) | orthorhombic | 0.00 | 0.6195 | -4.472 | 0.39 |
| — | — | 0.00 | 0.7406 | 0.581 | — |
Frequently Asked Questions
Common questions about LiB, answered from cross-validated data.
What is LiB?
LiB is a stable, semiconducting compound formed from lithium and boron that is noted for its extensive structural diversity.
What is the band gap of LiB?
Is LiB a metal, semiconductor, or insulator?
Is LiB thermodynamically stable?
What is the crystal structure of LiB?
How many polymorphs of LiB are known?
What elements does LiB contain?
Where does the data for LiB come from?
How It Compares
As a unique binary phase, LiB serves as a foundational example of lithium-boron chemistry. Without direct structural siblings in this specific context, it stands as a primary reference point for understanding the interplay between alkali metal cations and boron frameworks in stable, semiconducting architectures.
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)
- materials_project — Data from the Materials Project (materialsproject.org). Cite: Jain et al., APL Materials 1, 011002 (2013). (CC-BY-4.0)
- 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)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
Analyze LiB in the Lattice Graph platform
Polymorph comparison, confidence scoring, supply-chain risk, and patent monitoring — across 85 source databases.
Explore the Platform →