InBr2
Indium dibromide is a crystalline inorganic compound containing indium in a mixed oxidation state. It is primarily utilized as a chemical intermediate in specialized synthetic processes and materials research.
BrIn
Overview
Key Properties
Cross-validated computational properties for InBr2, 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.
2.41 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)
2 DFT sources
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
37
3 databases, 11 space groups
Crystallography
Reported Structures
Lowest-energy structures reported for InBr2, 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. |
|---|---|---|---|---|---|
| Pnna (No. 52) | orthorhombic | 2.41 | 0.0000 | -3.163 | 4.18 |
| P-1 (No. 2) | Triclinic | — | — | — | 3.53 |
| C2/m (No. 12) | Monoclinic | — | — | — | 3.18 |
| C2/m (No. 12) | Monoclinic | — | — | — | 5.75 |
| C2/m (No. 12) | Monoclinic | — | — | — | 4.13 |
| C2/m (No. 12) | Monoclinic | — | — | — | 5.70 |
| P-1 (No. 2) | Triclinic | — | — | — | 6.56 |
| P-1 (No. 2) | Triclinic | — | — | — | 3.73 |
| P-1 (No. 2) | Triclinic | — | — | — | 4.16 |
| P-1 (No. 2) | Triclinic | — | — | — | 6.90 |
| P-1 (No. 2) | Triclinic | — | — | — | 3.65 |
| P1 (No. 1) | Triclinic | — | — | — | 3.93 |
Uses
Applications
Where InBr2 is used.
Chemical synthesisMaterials science researchPrecursor for indium-based compounds
Reference
Frequently Asked Questions
Common questions about InBr2, answered from cross-validated data.
What is InBr2?
Indium dibromide is a crystalline inorganic compound containing indium in a mixed oxidation state. It is primarily utilized as a chemical intermediate in specialized synthetic processes and materials research.
More questions
What is InBr2 used for?
InBr2 is used in chemical synthesis, materials science research, and precursor for indium-based compounds.
What is the band gap of InBr2?
InBr2 has a DFT-computed band gap of 2.41 eV across 37 reported structures.
Is InBr2 a metal, semiconductor, or insulator?
With a band gap up to 2.41 eV it is a semiconductor.
Is InBr2 thermodynamically stable?
Yes — InBr2 sits on the convex hull (energy above hull 0 eV/atom), i.e. on hull (stable).
What is the crystal structure of InBr2?
The lowest-energy reported polymorph of InBr2 is orthorhombic symmetry, space group Pnna (No. 52).
What is the density of InBr2?
The computed density of the ground-state structure of InBr2 is 4.18 g/cm³.
How many polymorphs of InBr2 are known?
37 structures of InBr2 are reported across 3 databases, spanning 11 distinct space groups.
What elements does InBr2 contain?
InBr2 contains Br and In (2 elements).
Where does the data for InBr2 come from?
InBr2 data is cross-referenced from materials_project, mpaloe, jarvis.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- mpaloe — Data from mpaloe.
- jarvis — Data from JARVIS (NIST). Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020).
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