Li2HBrO
Li2HBrO has a DFT band gap of 4.12–4.98 eV across 2 reported structures in 0 space groups. Cross-validated across 1 computational databases.
At a glance
Key Properties
Cross-validated computational properties for Li2HBrO, aggregated across 1 database.
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.
4.12–4.98 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.
0.000 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.
On hull (stable)
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
2
1 database, 0 space groups
Reference
Frequently Asked Questions
Common questions about Li2HBrO, answered from cross-validated data.
What is the band gap of Li2HBrO?
Li2HBrO has a DFT-computed band gap of 4.12–4.98 eV across 2 reported structures. Standard DFT underestimates band gaps, so the measured gap is typically larger.
More questions
Is Li2HBrO a metal, semiconductor, or insulator?
DFT predicts a wide band gap of up to 4.98 eV (an insulator or wide-band-gap material).
Is Li2HBrO thermodynamically stable?
Yes — Li2HBrO sits on the convex hull (energy above hull 0 eV/atom), i.e. on hull (stable).
How many polymorphs of Li2HBrO are known?
2 structures of Li2HBrO are reported across 1 database, spanning 0 distinct space groups.
What elements does Li2HBrO contain?
Li2HBrO contains Br, H, Li, and O (4 elements).
Where does the data for Li2HBrO come from?
Li2HBrO 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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