Li5Br3O2
Li5Br3O2 has a DFT band gap of Metallic / not reported across 4 reported structures in 1 space group; its lowest-energy polymorph is tetragonal (I-4m2 (No. 119)). Cross-validated across 2 computational databases.
At a glance
Key Properties
Cross-validated computational properties for Li5Br3O2, 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.
Metallic / not reported
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.
0.156 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.
Above hull
1 DFT source
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
4
2 databases, 1 space group
Crystallography
Reported Structures
Lowest-energy structures reported for Li5Br3O2, 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. |
|---|---|---|---|---|---|
| I-4m2 (No. 119) | tetragonal | 0.00 | 0.1558 | -4.041 | 3.02 |
| I-4m2 (No. 119) | Tetragonal | — | — | — | 3.02 |
| I-4m2 (No. 119) | Tetragonal | — | — | — | 3.08 |
| I-4m2 (No. 119) | Tetragonal | — | — | — | 3.12 |
Reference
Frequently Asked Questions
Common questions about Li5Br3O2, answered from cross-validated data.
What is the band gap of Li5Br3O2?
Li5Br3O2 is computed to be metallic (no band gap) in the reported DFT structures.
More questions
Is Li5Br3O2 a metal, semiconductor, or insulator?
Computed band structures report no gap, so it is metallic.
Is Li5Br3O2 thermodynamically stable?
Li5Br3O2 has a lowest energy above hull of 0.156 eV/atom (above hull).
What is the crystal structure of Li5Br3O2?
The lowest-energy reported polymorph of Li5Br3O2 is tetragonal symmetry, space group I-4m2 (No. 119).
What is the density of Li5Br3O2?
The computed density of the ground-state structure of Li5Br3O2 is 3.02 g/cm³.
How many polymorphs of Li5Br3O2 are known?
4 structures of Li5Br3O2 are reported across 2 databases, spanning 1 distinct space group.
What elements does Li5Br3O2 contain?
Li5Br3O2 contains Br, Li, and O (3 elements).
Where does the data for Li5Br3O2 come from?
Li5Br3O2 data is cross-referenced from materials_project, mpaloe.
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Related Compounds
Other Antiperovskite Lithium Conductors in the database.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- mpaloe — Data from mpaloe.
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