LiH2BrO
LiH2BrO has a DFT band gap of 4.31 eV across 2 reported structures in 1 space group; its lowest-energy polymorph is orthorhombic (Cmcm (No. 63)). Cross-validated across 2 computational databases.
At a glance
Key Properties
Cross-validated computational properties for LiH2BrO, 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.
4.31 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)
1 DFT source
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
2
2 databases, 1 space group
Crystallography
Reported Structures
Lowest-energy structures reported for LiH2BrO, 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. |
|---|---|---|---|---|---|
| Cmcm (No. 63) | orthorhombic | 4.31 | 0.0000 | -4.560 | 2.60 |
| Cmcm (No. 63) | — | — | — | — | — |
Reference
Frequently Asked Questions
Common questions about LiH2BrO, answered from cross-validated data.
What is the band gap of LiH2BrO?
LiH2BrO has a DFT-computed band gap of 4.31 eV across 2 reported structures.
More questions
Is LiH2BrO a metal, semiconductor, or insulator?
With a wide band gap up to 4.31 eV it is an insulator / wide-band-gap material.
Is LiH2BrO thermodynamically stable?
Yes — LiH2BrO sits on the convex hull (energy above hull 0 eV/atom), i.e. on hull (stable).
What is the crystal structure of LiH2BrO?
The lowest-energy reported polymorph of LiH2BrO is orthorhombic symmetry, space group Cmcm (No. 63).
What is the density of LiH2BrO?
The computed density of the ground-state structure of LiH2BrO is 2.60 g/cm³.
How many polymorphs of LiH2BrO are known?
2 structures of LiH2BrO are reported across 2 databases, spanning 1 distinct space group.
What elements does LiH2BrO contain?
LiH2BrO contains Br, H, Li, and O (4 elements).
Where does the data for LiH2BrO come from?
LiH2BrO data is cross-referenced from materials_project, jarvis.
Explore
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).
- jarvis — Data from JARVIS (NIST). Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020).
Analyze LiH2BrO in the Lattice Graph platform
Polymorph comparison, confidence scoring, supply-chain risk, and patent monitoring — across 53 integrated data sources.
Explore the Platform →