Li6PS5Br
Li6PS5Br has a DFT band gap of 2.12–2.42 eV across 2 reported structures in 1 space group; its reference structure 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.
2.12–2.42 eV
Range across DFT structures · ground state: wide gap
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.
0.003 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
3 DFT sources
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
2
2 databases, 1 space group
Validation
Cross-Source DFT Agreement
How well independent DFT databases agree on the thermodynamics of Li6PS5Br. 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.
0.75 / 1.00
Trust tier: medium
Hull SpreadDifference between the highest and lowest energy-above-hull values reported by comparable sources. Smaller spread means less thermodynamic disagreement.
0.063 eV
EAH spread across sources
Sources ComparedNumber and names of computational sources with comparable entries for this formula.
3
jarvis, materials_project, oqmd
Space Group ConsensusWhether independent sources predict the same crystal symmetry for the lowest-energy structure.
All match
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 | 2.12 | 0.0032 | -1.180 | — |
| F-43m (No. 216) | cubic | 2.13 | 0.0505 | -4.321 | 1.90 |
| — | — | 2.42 | 0.0658 | -1.230 | — |
Synthesis
Synthesis Routes
Literature-extracted synthesis procedures targeting Li6PS5Br.
Solid State
Procedure available · ceder_solid_state
Solid State
Procedure available · ceder_solid_state
Solid State
Procedure available · ceder_solid_state
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 2.12–2.42 eV across 2 reported structures. Standard DFT underestimates band gaps, so the measured gap is typically larger.
More questions
Is Li6PS5Br a metal, semiconductor, or insulator?
DFT predicts a band gap of up to 2.42 eV (a semiconductor). Measured gaps are typically larger.
Is Li6PS5Br thermodynamically stable?
Li6PS5Br has a lowest energy above hull of 0.003 eV/atom (near hull).
What is the crystal structure of Li6PS5Br?
The reference structure of Li6PS5Br is cubic symmetry, space group F-43m (No. 216).
How many polymorphs of Li6PS5Br are known?
2 structures of Li6PS5Br are reported across 2 databases, spanning 1 distinct space group.
How is Li6PS5Br synthesized?
Literature-reported routes for Li6PS5Br include solid state (3 procedures documented).
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 jarvis, materials_project, oqmd.
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Related Compounds
Other Sulfide Solid Electrolytes in the database.
Data sources & attribution
- 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)
- 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)
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