Li6PBrO5
Li6PBrO5 is a stable, insulating antiperovskite material engineered for use as a solid-state electrolyte in lithium-based battery technologies.
About Li6PBrO5
Li6PBrO5 belongs to the class of antiperovskite lithium conductors, characterized by a stable structural framework that supports ionic mobility. As a wide-band-gap insulator, it is designed to maintain electrical integrity while facilitating the transport of lithium ions within solid-state electrochemical systems.
Its thermodynamic stability on the convex hull makes it a robust candidate for material design in next-generation energy storage. By balancing structural complexity with favorable ionic pathways, this compound contributes to the ongoing development of safer and more efficient battery electrolytes.
Key Properties
Cross-validated computational properties for Li6PBrO5, 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.
Cross-Source DFT Agreement
How well independent DFT databases agree on the thermodynamics of Li6PBrO5. 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.
Hull SpreadDifference between the highest and lowest energy-above-hull values reported by comparable sources. Smaller spread means less thermodynamic disagreement.
Sources ComparedNumber and names of computational sources with comparable entries for this formula.
Space Group ConsensusWhether independent sources predict the same crystal symmetry for the lowest-energy structure.
Reported Structures
Lowest-energy structures reported for Li6PBrO5, 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. |
|---|---|---|---|---|---|
| — | — | 5.59 | 0.0000 | -2.355 | — |
| F-43m (No. 216) | cubic | 5.38 | 0.0000 | -2.342 | — |
| F-43m (No. 216) | cubic | 5.09 | 0.0402 | -5.739 | 2.60 |
| F-43m (No. 216) | cubic | — | — | — | 2.60 |
| F-43m (No. 216) | cubic | — | — | — | 2.73 |
| F-43m (No. 216) | cubic | — | — | — | 2.66 |
Applications
Where Li6PBrO5 is used.
Frequently Asked Questions
Common questions about Li6PBrO5, answered from cross-validated data.
What is Li6PBrO5?
Li6PBrO5 is a stable, insulating antiperovskite material engineered for use as a solid-state electrolyte in lithium-based battery technologies.
What is Li6PBrO5 used for?
What is the band gap of Li6PBrO5?
Is Li6PBrO5 a metal, semiconductor, or insulator?
Is Li6PBrO5 thermodynamically stable?
What is the crystal structure of Li6PBrO5?
How many polymorphs of Li6PBrO5 are known?
What elements does Li6PBrO5 contain?
Where does the data for Li6PBrO5 come from?
How It Compares
Within the antiperovskite lithium conductors class.
Within the family of antiperovskite lithium conductors, Li6PBrO5 occupies a distinct position compared to simpler structures like Li3BrO. While many siblings in this class focus on binary or ternary halide-oxide combinations, the inclusion of phosphorus in this composition adds a layer of structural complexity that differentiates its electrochemical behavior from the simpler Li3ClO or Li2BrO variants.
Related Compounds
Other Antiperovskite Lithium Conductors in the database.
Data sources & attribution
- 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)
- 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)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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