LiB3
Lithium triboride is a crystalline inorganic compound composed of lithium and boron. It is primarily studied for its potential properties in advanced materials science and high-pressure research.
BLi
Overview
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.
0.13 eV
Range across DFT structures
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.
0.000 eV/atom
Best (lowest) across sources
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.
On hull (stable)
2 DFT sources
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
28
3 databases, 10 space groups
Crystallography
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 | 0.09 | 0.0000 | -6.392 | 1.78 |
| P4/mmm (No. 123) | tetragonal | 0.13 | 0.1239 | -6.268 | 1.77 |
| P63/mmc (No. 194) | Hexagonal | — | — | — | 2.44 |
| P-1 (No. 2) | Triclinic | — | — | — | 1.86 |
| P1 (No. 1) | Triclinic | — | — | — | 2.30 |
| R3m (No. 160) | Trigonal | — | — | — | 1.26 |
| P-1 (No. 2) | Triclinic | — | — | — | 1.26 |
| P-1 (No. 2) | Triclinic | — | — | — | 0.92 |
| P4/mbm (No. 127) | Tetragonal | — | — | — | 1.78 |
| P4/mbm (No. 127) | Tetragonal | — | — | — | 1.77 |
| Cm (No. 8) | Monoclinic | — | — | — | 1.02 |
| Cm (No. 8) | Monoclinic | — | — | — | 1.20 |
Uses
Applications
Where LiB3 is used.
Materials science researchHigh-pressure physics studies
Reference
Frequently Asked Questions
Common questions about LiB3, answered from cross-validated data.
What is LiB3?
Lithium triboride is a crystalline inorganic compound composed of lithium and boron. It is primarily studied for its potential properties in advanced materials science and high-pressure research.
More questions
What is LiB3 used for?
LiB3 is used in materials science research and high-pressure physics studies.
What is the band gap of LiB3?
LiB3 has a DFT-computed band gap of 0.13 eV across 28 reported structures.
Is LiB3 a metal, semiconductor, or insulator?
With a band gap up to 0.13 eV it is a semiconductor.
Is LiB3 thermodynamically stable?
Yes — LiB3 sits on the convex hull (energy above hull 0 eV/atom), i.e. on hull (stable).
What is the crystal structure of LiB3?
The lowest-energy reported polymorph of LiB3 is tetragonal symmetry, space group P4/mbm (No. 127).
What is the density of LiB3?
The computed density of the ground-state structure of LiB3 is 1.78 g/cm³.
How many polymorphs of LiB3 are known?
28 structures of LiB3 are reported across 3 databases, spanning 10 distinct space groups.
What elements does LiB3 contain?
LiB3 contains B and Li (2 elements).
Where does the data for LiB3 come from?
LiB3 data is cross-referenced from materials_project, mpaloe.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- mpaloe — Data from mpaloe.
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