BrH6LiO7
BrH6LiO7 has a DFT band gap of 3.12 eV across 2 reported structures in 1 space group. Cross-validated across 2 computational databases.
At a glance
Key Properties
Cross-validated computational properties for BrH6LiO7, 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.
3.12 eV
Range across DFT structures
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.
0.006 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 (likely stable)
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
2
2 databases, 1 space group
Reference
Frequently Asked Questions
Common questions about BrH6LiO7, answered from cross-validated data.
What is the band gap of BrH6LiO7?
BrH6LiO7 has a DFT-computed band gap of 3.12 eV across 2 reported structures. Standard DFT underestimates band gaps, so the measured gap is typically larger.
More questions
Is BrH6LiO7 a metal, semiconductor, or insulator?
DFT predicts a wide band gap of up to 3.12 eV (an insulator or wide-band-gap material).
Is BrH6LiO7 thermodynamically stable?
BrH6LiO7 has a lowest energy above hull of 0.006 eV/atom (near hull (likely stable)).
How many polymorphs of BrH6LiO7 are known?
2 structures of BrH6LiO7 are reported across 2 databases, spanning 1 distinct space group.
What elements does BrH6LiO7 contain?
BrH6LiO7 contains Br, H, Li, and O (4 elements).
Where does the data for BrH6LiO7 come from?
BrH6LiO7 data is cross-referenced from latticegraph.
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Related Compounds
Other Antiperovskite Lithium Conductors in the database.
Data sources & attribution
- latticegraph — Lattice Graph Materials Intelligence Platform
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