Li3BrO
Li3BrO is a metastable antiperovskite material being studied as a potential solid-state electrolyte for lithium-ion battery technology.
About Li3BrO
Li3BrO is an inorganic compound belonging to the antiperovskite lithium conductor class. Characterized by its wide-band-gap insulating electronic nature, this material is of significant interest in the development of advanced solid-state electrolytes for next-generation energy storage systems.
Although it is classified as a metastable phase, Li3BrO has attracted attention due to its structural configuration. It is part of a growing family of lithium-rich materials being investigated for their potential to facilitate rapid ion transport, which is essential for improving the safety and efficiency of lithium-based batteries.
Key Properties
Cross-validated computational properties for Li3BrO, 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 Li3BrO. 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 Li3BrO, 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. |
|---|---|---|---|---|---|
| — | — | 4.66 | 0.0383 | -1.843 | — |
| Pm-3m (No. 221) | cubic | 4.67 | 0.0703 | -1.862 | — |
| Pm-3m (No. 221) | cubic | 4.34 | 0.1439 | -4.290 | 3.15 |
| Pm-3m (No. 221) | cubic | — | — | — | 2.90 |
| Pm-3m (No. 221) | cubic | — | — | — | 3.10 |
| Pm-3m (No. 221) | cubic | — | — | — | 3.15 |
| Pm-3m (No. 221) | cubic | — | — | — | 3.02 |
Applications
Where Li3BrO is used.
Frequently Asked Questions
Common questions about Li3BrO, answered from cross-validated data.
What is Li3BrO?
Li3BrO is a metastable antiperovskite material being studied as a potential solid-state electrolyte for lithium-ion battery technology.
What is Li3BrO used for?
What is the band gap of Li3BrO?
Is Li3BrO a metal, semiconductor, or insulator?
Is Li3BrO thermodynamically stable?
What is the crystal structure of Li3BrO?
How many polymorphs of Li3BrO are known?
What elements does Li3BrO contain?
Where does the data for Li3BrO come from?
How It Compares
Within the antiperovskite lithium conductors class.
Within the diverse family of antiperovskite lithium conductors, Li3BrO represents a distinct structural variant compared to more extensively studied members like Li3ClO. While many compounds in this class are explored for their ionic conductivity, the specific stoichiometry of Li3BrO highlights the structural flexibility of the antiperovskite lattice when substituting different halide anions.
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)
- cod — Data from the Crystallography Open Database (crystallography.net/cod/). Cite: Grazulis et al., J. Appl. Cryst. 42, 726 (2009). (CC0-1.0)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
Analyze Li3BrO in the Lattice Graph platform
Polymorph comparison, confidence scoring, supply-chain risk, and patent monitoring — across 85 source databases.
Explore the Platform →