ScBrO
ScBrO is a thermodynamically stable, insulating inorganic compound with a well-documented structural profile.
About ScBrO
ScBrO is a structurally distinct inorganic compound characterized by its wide-band-gap insulating electronic profile. Its position on the convex hull confirms that it is a thermodynamically stable phase, making it a reliable subject for fundamental materials research.
With numerous reported structures documented across multiple databases, this compound represents a well-characterized system. Its stability and insulating nature suggest it may serve as a foundational building block for specialized dielectric or optical applications.
Key Properties
Cross-validated computational properties for ScBrO, 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 ScBrO. 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 ScBrO, 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. |
|---|---|---|---|---|---|
| — | — | 3.52 | 0.0000 | -3.032 | — |
| Pmmn (No. 59) | orthorhombic | 3.22 | 0.0000 | -2.950 | — |
| P4/nmm (No. 129) | tetragonal | 3.37 | 0.0306 | -2.919 | — |
| — | — | 3.42 | 0.0340 | -2.998 | — |
| P4/nmm (No. 129) | tetragonal | 3.39 | 0.0463 | -2.904 | — |
| — | — | 3.57 | 0.0707 | -2.961 | — |
| Pmmn (No. 59) | orthorhombic | 3.26 | 0.1070 | -7.323 | 3.71 |
| P4/nmm (No. 129) | tetragonal | 3.35 | 0.1785 | -7.252 | 4.13 |
| P4/mmm (No. 123) | tetragonal | 0.00 | 0.4293 | -2.520 | — |
| Pmm2 (No. 25) | orthorhombic | 0.15 | 0.7788 | -2.171 | — |
| P-6m2 (No. 187) | hexagonal | 0.00 | 1.9637 | -0.986 | — |
| Cm (No. 8) | monoclinic | — | — | — | 4.06 |
Frequently Asked Questions
Common questions about ScBrO, answered from cross-validated data.
What is ScBrO?
ScBrO is a thermodynamically stable, insulating inorganic compound with a well-documented structural profile.
What is the band gap of ScBrO?
Is ScBrO a metal, semiconductor, or insulator?
Is ScBrO thermodynamically stable?
What is the crystal structure of ScBrO?
How many polymorphs of ScBrO are known?
What elements does ScBrO contain?
Where does the data for ScBrO come from?
How It Compares
As a standalone entry in this structural class, ScBrO serves as a primary reference point for understanding the interplay between scandium, bromine, and oxygen in stable lattice configurations.
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)
- jarvis — Data from JARVIS (jarvis.nist.gov), NIST. Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020). (LicenseRef-US-Gov-PD)
- materials_project — Data from the Materials Project (materialsproject.org). Cite: Jain et al., APL Materials 1, 011002 (2013). (CC-BY-4.0)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
- cod — Data from the Crystallography Open Database (crystallography.net/cod/). Cite: Grazulis et al., J. Appl. Cryst. 42, 726 (2009). (CC0-1.0)
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