LiB3
LiB3 is a thermodynamically stable semiconducting compound composed of lithium and boron.
About LiB3
LiB3 is a lithium-based boride that occupies a unique position in materials science due to its thermodynamic stability. As a member of the boride family, it exhibits semiconducting electronic characteristics, making it an intriguing subject for fundamental research into light-element compounds.
With numerous structures documented across multiple databases, this compound serves as a key reference point for understanding the complex bonding arrangements possible between lithium and boron. Its stability on the convex hull suggests it is a robust phase, providing a reliable platform for investigating the interplay between light metallic elements and non-metal frameworks.
Key Properties
Cross-validated computational properties for LiB3, 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 LiB3. 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 LiB3, 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. |
|---|---|---|---|---|---|
| P4/mbm (No. 127) | tetragonal | 0.07 | 0.0000 | -0.274 | — |
| P4/mbm (No. 127) | tetragonal | 0.06 | 0.0000 | -6.392 | 1.78 |
| — | — | 0.00 | 0.0000 | -0.240 | — |
| P4/mmm (No. 123) | tetragonal | 0.13 | 0.1239 | -6.268 | 1.77 |
| I-4m2 (No. 119) | tetragonal | 0.00 | 0.2939 | 0.020 | — |
| — | — | 0.00 | 0.8412 | 0.601 | — |
| — | — | 0.00 | 1.0407 | 0.801 | — |
| — | — | 0.00 | 1.1160 | 0.876 | — |
| — | — | 0.00 | 1.3187 | 1.079 | — |
| P63/mmc (No. 194) | hexagonal | — | — | — | 2.44 |
| P4/mmm (No. 123) | tetragonal | — | — | — | 1.77 |
| P1 (No. 1) | triclinic | — | — | — | 2.11 |
Applications
Where LiB3 is used.
Frequently Asked Questions
Common questions about LiB3, answered from cross-validated data.
What is LiB3?
LiB3 is a thermodynamically stable semiconducting compound composed of lithium and boron.
What is LiB3 used for?
What is the band gap of LiB3?
Is LiB3 a metal, semiconductor, or insulator?
Is LiB3 thermodynamically stable?
What is the crystal structure of LiB3?
How many polymorphs of LiB3 are known?
What elements does LiB3 contain?
Where does the data for LiB3 come from?
How It Compares
As a thermodynamically stable phase, LiB3 represents a well-defined structural archetype within the broader landscape of lithium-boron compounds. It serves as a foundational example of how light elements can organize into stable, semiconducting architectures without the need for complex doping or extreme environmental stabilization.
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.
- cod — Data from the Crystallography Open Database (crystallography.net/cod/). Cite: Grazulis et al., J. Appl. Cryst. 42, 726 (2009). (CC0-1.0)
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