ScBr3
Scandium bromide
Scandium bromide is an inorganic halide compound that serves as a source of scandium in chemical synthesis. It is primarily utilized in specialized research and as a precursor for creating other scandium-containing materials.
BrSc
Overview
Key Properties
Cross-validated computational properties for Scandium bromide, 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.
2.23 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.
35
3 databases, 10 space groups
Crystallography
Reported Structures
Lowest-energy structures reported for ScBr3, 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. |
|---|---|---|---|---|---|
| P63/mmc (No. 194) | hexagonal | 2.23 | 0.0000 | -4.880 | 3.15 |
| Cm (No. 8) | Monoclinic | — | — | — | 4.58 |
| P21/m (No. 11) | Monoclinic | — | — | — | 3.65 |
| Cmcm (No. 63) | Orthorhombic | — | — | — | 6.66 |
| P1 (No. 1) | Triclinic | — | — | — | 3.44 |
| P1 (No. 1) | Triclinic | — | — | — | 3.97 |
| Cmcm (No. 63) | Orthorhombic | — | — | — | 5.59 |
| Cmcm (No. 63) | Orthorhombic | — | — | — | 2.24 |
| Cmcm (No. 63) | Orthorhombic | — | — | — | 2.89 |
| P-1 (No. 2) | Triclinic | — | — | — | 7.37 |
| P-1 (No. 2) | Triclinic | — | — | — | 3.10 |
| P-1 (No. 2) | Triclinic | — | — | — | 4.50 |
Uses
Applications
Where Scandium bromide is used.
Chemical synthesisPrecursor for scandium compoundsLaboratory research
Reference
Frequently Asked Questions
Common questions about Scandium bromide, answered from cross-validated data.
What is ScBr3?
Scandium bromide is an inorganic halide compound that serves as a source of scandium in chemical synthesis. It is primarily utilized in specialized research and as a precursor for creating other scandium-containing materials.
More questions
What is ScBr3 used for?
Scandium bromide (ScBr3) is used in chemical synthesis, precursor for scandium compounds, and laboratory research.
What is the band gap of ScBr3?
Scandium bromide (ScBr3) has a DFT-computed band gap of 2.23 eV across 35 reported structures.
Is ScBr3 a metal, semiconductor, or insulator?
With a band gap up to 2.23 eV it is a semiconductor.
Is ScBr3 thermodynamically stable?
Yes — Scandium bromide (ScBr3) sits on the convex hull (energy above hull 0 eV/atom), i.e. on hull (stable).
What is the crystal structure of ScBr3?
The lowest-energy reported polymorph of Scandium bromide (ScBr3) is hexagonal symmetry, space group P63/mmc (No. 194).
What is the density of ScBr3?
The computed density of the ground-state structure of Scandium bromide (ScBr3) is 3.15 g/cm³.
How many polymorphs of ScBr3 are known?
35 structures of ScBr3 are reported across 3 databases, spanning 10 distinct space groups.
What elements does ScBr3 contain?
Scandium bromide (ScBr3) contains Br and Sc (2 elements).
Where does the data for ScBr3 come from?
ScBr3 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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