Li6PS5Br
Li6PS5Br has a DFT band gap of 2.14 eV across 2 reported structures in 1 space group; its lowest-energy polymorph is cubic (F-43m (No. 216)). Cross-validated across 2 computational databases.
At a glance
Key Properties
Cross-validated computational properties for Li6PS5Br, 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.
2.14 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.
0.051 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.
Metastable
1 DFT source
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
2
2 databases, 1 space group
Crystallography
Reported Structures
Lowest-energy structures reported for Li6PS5Br, 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. |
|---|---|---|---|---|---|
| F-43m (No. 216) | cubic | 2.14 | 0.0505 | -4.321 | 1.90 |
| F-43m (No. 216) | — | — | — | — | — |
Reference
Frequently Asked Questions
Common questions about Li6PS5Br, answered from cross-validated data.
What is the band gap of Li6PS5Br?
Li6PS5Br has a DFT-computed band gap of 2.14 eV across 2 reported structures.
More questions
Is Li6PS5Br a metal, semiconductor, or insulator?
With a band gap up to 2.14 eV it is a semiconductor.
Is Li6PS5Br thermodynamically stable?
Li6PS5Br has a lowest energy above hull of 0.051 eV/atom (metastable).
What is the crystal structure of Li6PS5Br?
The lowest-energy reported polymorph of Li6PS5Br is cubic symmetry, space group F-43m (No. 216).
What is the density of Li6PS5Br?
The computed density of the ground-state structure of Li6PS5Br is 1.90 g/cm³.
How many polymorphs of Li6PS5Br are known?
2 structures of Li6PS5Br are reported across 2 databases, spanning 1 distinct space group.
What elements does Li6PS5Br contain?
Li6PS5Br contains Br, Li, P, and S (4 elements).
Where does the data for Li6PS5Br come from?
Li6PS5Br data is cross-referenced from materials_project, jarvis.
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Related Compounds
Other Sulfide 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).
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