Li6Br3N
Li6Br3N is a semiconducting ternary compound containing lithium, bromine, and nitrogen that is considered a viable candidate for experimental synthesis.
About Li6Br3N
Li6Br3N is a complex lithium-based compound that exhibits semiconducting electronic properties. Its structural configuration suggests it is a near-hull material, indicating that it is likely synthesizable under appropriate experimental conditions.
Given its status as a data-rich compound with multiple reported structural variations, it serves as an important subject for researchers exploring novel ionic conductors or battery-related materials. Its unique composition of lithium, bromine, and nitrogen positions it as a significant entry in the study of complex ternary halides and nitrides.
Key Properties
Cross-validated computational properties for Li6Br3N, 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 Li6Br3N. 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 Li6Br3N, 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. |
|---|---|---|---|---|---|
| — | — | 2.44 | 0.0094 | -1.210 | — |
| — | — | 2.45 | 0.0217 | -1.197 | — |
| P21/c (No. 14) | monoclinic | 2.60 | 0.0386 | -1.211 | — |
| I4/m (No. 87) | tetragonal | 2.56 | 0.0485 | -1.201 | — |
| — | — | 2.37 | 0.0644 | -1.155 | — |
| Fm-3m (No. 225) | cubic | 2.52 | 0.0781 | -1.171 | — |
| Ibca (No. 73) | orthorhombic | 2.26 | 0.1631 | -3.591 | 2.67 |
| P21/c (No. 14) | monoclinic | 2.20 | 0.1697 | -3.585 | 2.81 |
| C2/m (No. 12) | monoclinic | 2.22 | 0.1738 | -3.580 | 2.56 |
| Cm (No. 8) | monoclinic | 2.09 | 0.1813 | -3.573 | 2.68 |
| Fm-3m (No. 225) | cubic | 2.09 | 0.2102 | -3.544 | 2.65 |
| C2/m (No. 12) | monoclinic | — | — | — | 2.56 |
Applications
Where Li6Br3N is used.
Frequently Asked Questions
Common questions about Li6Br3N, answered from cross-validated data.
What is Li6Br3N?
Li6Br3N is a semiconducting ternary compound containing lithium, bromine, and nitrogen that is considered a viable candidate for experimental synthesis.
What is Li6Br3N used for?
What is the band gap of Li6Br3N?
Is Li6Br3N a metal, semiconductor, or insulator?
Is Li6Br3N thermodynamically stable?
What is the crystal structure of Li6Br3N?
How many polymorphs of Li6Br3N are known?
What elements does Li6Br3N contain?
Where does the data for Li6Br3N come from?
How It Compares
As a unique ternary compound, Li6Br3N occupies a specialized niche in materials science. It serves as a foundational example of how lithium-rich halide-nitride frameworks can be engineered to achieve semiconducting behavior, providing a baseline for future explorations into similar multicomponent systems.
Data sources & attribution
- 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)
- 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)
- 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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