ScBr3
Scandium tribromide is a thermodynamically stable, semiconducting inorganic compound primarily used as a chemical precursor and reagent.
About ScBr3
Scandium tribromide is a stable inorganic halide that exists on the thermodynamic convex hull, indicating robust structural integrity under standard conditions. As a semiconducting material, it serves as a fundamental building block in inorganic chemistry and materials science research.
Its utility is supported by a significant body of structural data, reflecting its importance in laboratory-scale applications. The compound is frequently utilized as a precursor for synthesizing other scandium-containing materials and as a catalyst in various chemical transformations.
Key Properties
Cross-validated computational properties for ScBr3, 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.
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.
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.
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
Cross-Source DFT Agreement
How well independent DFT databases agree on the thermodynamics of ScBr3. Tight agreement means computed properties can be trusted without re-running calculations.
Agreement ScoreA normalized confidence score summarizing how closely independent DFT databases agree. Higher scores mean tighter cross-source agreement.
Hull SpreadDifference between the highest and lowest energy-above-hull values reported by comparable sources. Smaller spread means less thermodynamic disagreement.
Sources ComparedNumber and names of computational sources with comparable entries for this formula.
Space Group ConsensusWhether independent sources predict the same crystal symmetry for the lowest-energy structure.
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. |
|---|---|---|---|---|---|
| — | — | 3.14 | 0.0000 | -1.976 | — |
| P63/mmc (No. 194) | hexagonal | 2.23 | 0.0000 | -4.880 | 3.15 |
| — | — | 2.99 | 0.0079 | -1.968 | — |
| — | — | 2.98 | 0.0103 | -1.966 | — |
| P4/mmm (No. 123) | tetragonal | 0.00 | 0.0326 | -1.111 | — |
| — | — | 1.92 | 0.0558 | -1.920 | — |
| — | — | 2.68 | 0.0895 | -1.887 | — |
| — | — | 2.59 | 0.1023 | -1.874 | — |
| — | — | 2.49 | 0.1025 | -1.874 | — |
| — | — | 3.50 | 0.1885 | -1.788 | — |
| — | — | 0.77 | 0.4299 | -1.546 | — |
| — | — | 0.97 | 0.9340 | -1.042 | — |
Applications
Where ScBr3 is used.
Frequently Asked Questions
Common questions about ScBr3, answered from cross-validated data.
What is ScBr3?
Scandium tribromide is a thermodynamically stable, semiconducting inorganic compound primarily used as a chemical precursor and reagent.
What is ScBr3 used for?
What is the band gap of ScBr3?
Is ScBr3 a metal, semiconductor, or insulator?
Is ScBr3 thermodynamically stable?
What is the crystal structure of ScBr3?
What is the density of ScBr3?
How many polymorphs of ScBr3 are known?
What elements does ScBr3 contain?
Where does the data for ScBr3 come from?
How It Compares
As a primary scandium halide, this compound serves as a critical reference point for understanding the behavior of group 3 metal halides, providing a stable baseline for comparing electronic and structural properties within the broader family of metal bromides.
Data sources & attribution
- oqmd — Data from the OQMD (oqmd.org). Cite: Saal et al., JOM 65, 1501 (2013); Kirklin et al., npj Comp. Mater. 1, 15010 (2015). (CC-BY-4.0)
- materials_project — Data from the Materials Project (materialsproject.org). Cite: Jain et al., APL Materials 1, 011002 (2013). (CC-BY-4.0)
- jarvis — Data from JARVIS (jarvis.nist.gov), NIST. Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020). (LicenseRef-US-Gov-PD)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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