LiBrN
LiBrN is a metastable, semiconducting ternary compound containing lithium, bromine, and nitrogen.
About LiBrN
LiBrN is a ternary lithium-based compound characterized by its semiconducting electronic nature. As a material that sits above the thermodynamic hull, it is considered metastable, representing a complex arrangement of lithium, bromine, and nitrogen atoms that challenges conventional stability expectations.
Despite its instability, the compound is of interest in fundamental materials research due to the diverse structural configurations it can adopt. Its existence across multiple databases highlights its role as a subject of interest for computational studies exploring the limits of lithium-nitrogen-halogen chemistry.
Key Properties
Cross-validated computational properties for LiBrN, 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.
Reported Structures
Lowest-energy structures reported for LiBrN, 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. |
|---|---|---|---|---|---|
| P21/c (No. 14) | monoclinic | 1.72 | 1.8359 | -3.349 | 2.20 |
| Pm (No. 6) | — | — | — | — | — |
| P-6m2 (No. 187) | — | — | — | — | — |
| P4/nmm (No. 129) | Tetragonal | — | — | — | 2.80 |
| P4/nmm (No. 129) | Tetragonal | — | — | — | 3.05 |
| P4/nmm (No. 129) | Tetragonal | — | — | — | 2.53 |
| P1 (No. 1) | Triclinic | — | — | — | 2.57 |
| P1 (No. 1) | Triclinic | — | — | — | 2.55 |
| Pm (No. 6) | Monoclinic | — | — | — | 2.48 |
Frequently Asked Questions
Common questions about LiBrN, answered from cross-validated data.
What is LiBrN?
LiBrN is a metastable, semiconducting ternary compound containing lithium, bromine, and nitrogen.
What is the band gap of LiBrN?
Is LiBrN a metal, semiconductor, or insulator?
Is LiBrN thermodynamically stable?
What is the crystal structure of LiBrN?
What is the density of LiBrN?
How many polymorphs of LiBrN are known?
What elements does LiBrN contain?
Where does the data for LiBrN come from?
How It Compares
As a unique ternary compound, LiBrN occupies a distinct niche in materials science where the interplay between electronegative halogens and nitrogen dictates its semiconducting behavior. Unlike more stable, well-characterized binary lithium salts, this compound serves as an example of the complex structural landscape found in metastable lithium-based systems.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- jarvis — Data from JARVIS (NIST). Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020).
- mpaloe — Data from mpaloe.
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