Li2MnBr4
Li2MnBr4 is a semiconducting lithium manganese bromide compound that is considered a potential candidate for experimental synthesis.
About Li2MnBr4
Li2MnBr4 is a semiconducting ternary halide compound composed of lithium, manganese, and bromine. Its position near the thermodynamic hull suggests it is a viable target for experimental synthesis and structural characterization.
Given the significant number of reported structural variations across multiple databases, this material is a subject of interest for researchers exploring complex halide frameworks. Its electronic properties make it a candidate for studies involving ionic or electronic transport in solid-state systems.
Key Properties
Cross-validated computational properties for Li2MnBr4, 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 Li2MnBr4. 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 Li2MnBr4, 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. |
|---|---|---|---|---|---|
| — | — | 1.94 | 0.0148 | -1.415 | — |
| Cmmm (No. 65) | orthorhombic | 1.78 | 0.0148 | -4.325 | 3.90 |
| — | — | 1.95 | 0.0148 | -1.415 | — |
| Cmmm (No. 65) | orthorhombic | 1.61 | 0.0250 | -1.271 | — |
| I4/mmm (No. 139) | tetragonal | 1.14 | 0.0265 | -1.269 | — |
| I4/mmm (No. 139) | tetragonal | 1.62 | 0.0531 | -4.287 | 3.86 |
| Imm2 (No. 44) | orthorhombic | 1.47 | 0.0533 | -4.286 | 3.84 |
| Imma (No. 74) | orthorhombic | 1.64 | 0.0643 | -4.275 | 3.84 |
| Imma (No. 74) | orthorhombic | 1.41 | 0.0709 | -1.225 | — |
| P4122 (No. 91) | tetragonal | 0.00 | 2.3313 | -2.008 | 8.63 |
| Imm2 (No. 44) | orthorhombic | — | — | — | 3.84 |
| Imm2 (No. 44) | orthorhombic | — | — | — | 3.90 |
Applications
Where Li2MnBr4 is used.
Frequently Asked Questions
Common questions about Li2MnBr4, answered from cross-validated data.
What is Li2MnBr4?
Li2MnBr4 is a semiconducting lithium manganese bromide compound that is considered a potential candidate for experimental synthesis.
What is Li2MnBr4 used for?
What is the band gap of Li2MnBr4?
Is Li2MnBr4 a metal, semiconductor, or insulator?
Is Li2MnBr4 thermodynamically stable?
What is the crystal structure of Li2MnBr4?
What is the density of Li2MnBr4?
How many polymorphs of Li2MnBr4 are known?
What elements does Li2MnBr4 contain?
Where does the data for Li2MnBr4 come from?
How It Compares
As a distinct lithium-based halide, Li2MnBr4 serves as a unique entry in the landscape of ternary bromide materials. Without direct structural siblings in this specific class, it stands as an individual case study for how manganese integration influences the stability and semiconducting behavior of lithium-rich halide lattices.
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)
- materials_project — Data from the Materials Project (materialsproject.org). Cite: Jain et al., APL Materials 1, 011002 (2013). (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)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
- cod — Data from the Crystallography Open Database (crystallography.net/cod/). Cite: Grazulis et al., J. Appl. Cryst. 42, 726 (2009). (CC0-1.0)
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