Li3InBr6
Li3InBr6 has a DFT band gap of 2.76–2.85 eV across 3 reported structures in 2 space groups; its lowest-energy polymorph is monoclinic (C2/c (No. 15)). Cross-validated across 2 computational databases.
At a glance
Key Properties
Cross-validated computational properties for Li3InBr6, aggregated across 2 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.
2.76–2.85 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.
0.020 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)
1 DFT source
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
3
2 databases, 2 space groups
Crystallography
Reported Structures
Lowest-energy structures reported for Li3InBr6, 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. |
|---|---|---|---|---|---|
| C2/c (No. 15) | monoclinic | 2.85 | 0.0195 | -3.408 | 4.05 |
| P-31c (No. 163) | trigonal | 2.76 | 0.0342 | -3.394 | 3.85 |
| C2/c (No. 15) | — | — | — | — | — |
Reference
Frequently Asked Questions
Common questions about Li3InBr6, answered from cross-validated data.
What is the band gap of Li3InBr6?
Li3InBr6 has a DFT-computed band gap of 2.76–2.85 eV across 3 reported structures.
More questions
Is Li3InBr6 a metal, semiconductor, or insulator?
With a band gap up to 2.85 eV it is a semiconductor.
Is Li3InBr6 thermodynamically stable?
Li3InBr6 has a lowest energy above hull of 0.020 eV/atom (near hull (likely stable)).
What is the crystal structure of Li3InBr6?
The lowest-energy reported polymorph of Li3InBr6 is monoclinic symmetry, space group C2/c (No. 15).
What is the density of Li3InBr6?
The computed density of the ground-state structure of Li3InBr6 is 4.05 g/cm³.
How many polymorphs of Li3InBr6 are known?
3 structures of Li3InBr6 are reported across 2 databases, spanning 2 distinct space groups.
What elements does Li3InBr6 contain?
Li3InBr6 contains Br, In, and Li (3 elements).
Where does the data for Li3InBr6 come from?
Li3InBr6 data is cross-referenced from materials_project, jarvis.
Explore
Related Compounds
Other Halide Solid Electrolytes in the database.
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).
Analyze Li3InBr6 in the Lattice Graph platform
Polymorph comparison, confidence scoring, supply-chain risk, and patent monitoring — across 53 integrated data sources.
Explore the Platform →