Li6Br3N
This compound is a lithium-based inorganic material primarily investigated for its properties as a solid electrolyte. It is studied for potential use in advanced energy storage systems due to its ionic conductivity characteristics.
BrLiN
Overview
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.
2.09–2.41 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.
0.014 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.
Near hull (likely stable)
2 DFT sources
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
17
3 databases, 6 space groups
Crystallography
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. |
|---|---|---|---|---|---|
| Ibca (No. 73) | orthorhombic | 2.27 | 0.0143 | -3.751 | 2.67 |
| P21/c (No. 14) | monoclinic | 2.18 | 0.0209 | -3.745 | 2.81 |
| C2/m (No. 12) | monoclinic | 2.41 | 0.0251 | -3.741 | 2.56 |
| Cm (No. 8) | monoclinic | 2.09 | 0.0325 | -3.733 | 2.68 |
| Fm-3m (No. 225) | cubic | 2.09 | 0.0615 | -3.704 | 2.65 |
| P21/c (No. 14) | Monoclinic | — | — | — | 2.80 |
| Fm-3m (No. 225) | Cubic | — | — | — | 2.65 |
| P21/c (No. 14) | Monoclinic | — | — | — | 2.71 |
| I4/m (No. 87) | — | — | — | — | — |
| P21/c (No. 14) | — | — | — | — | — |
| P21/c (No. 14) | Monoclinic | — | — | — | 2.76 |
| Fm-3m (No. 225) | — | — | — | — | — |
Uses
Applications
Where Li6Br3N is used.
Solid-state battery researchElectrochemical device development
Reference
Frequently Asked Questions
Common questions about Li6Br3N, answered from cross-validated data.
What is Li6Br3N?
This compound is a lithium-based inorganic material primarily investigated for its properties as a solid electrolyte. It is studied for potential use in advanced energy storage systems due to its ionic conductivity characteristics.
More questions
What is Li6Br3N used for?
Li6Br3N is used in solid-state battery research and electrochemical device development.
What is the band gap of Li6Br3N?
Li6Br3N has a DFT-computed band gap of 2.09–2.41 eV across 17 reported structures.
Is Li6Br3N a metal, semiconductor, or insulator?
With a band gap up to 2.41 eV it is a semiconductor.
Is Li6Br3N thermodynamically stable?
Li6Br3N has a lowest energy above hull of 0.014 eV/atom (near hull (likely stable)).
What is the crystal structure of Li6Br3N?
The lowest-energy reported polymorph of Li6Br3N is orthorhombic symmetry, space group Ibca (No. 73).
What is the density of Li6Br3N?
The computed density of the ground-state structure of Li6Br3N is 2.67 g/cm³.
How many polymorphs of Li6Br3N are known?
17 structures of Li6Br3N are reported across 3 databases, spanning 6 distinct space groups.
What elements does Li6Br3N contain?
Li6Br3N contains Br, Li, and N (3 elements).
Where does the data for Li6Br3N come from?
Li6Br3N data is cross-referenced from materials_project, mpaloe, jarvis.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- mpaloe — Data from mpaloe.
- jarvis — Data from JARVIS (NIST). Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020).
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