ScBN2
ScBN2 is a metastable nitride semiconductor containing scandium, boron, and nitrogen that is primarily studied for its structural properties.
About ScBN2
ScBN2 is a complex nitride semiconductor that integrates scandium into a boron-nitrogen framework. As a member of the nitride semiconductor class, it represents a unique intersection of transition metal chemistry and traditional III-V semiconductor motifs, highlighting the structural diversity possible when incorporating scandium into these lattices.
While it exhibits semiconducting behavior, the compound is characterized as being above the thermodynamic hull, suggesting it is a metastable phase. Its existence across multiple reported structures underscores its interest as a subject of computational materials discovery and high-pressure synthesis research.
Key Properties
Cross-validated computational properties for ScBN2, 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.
Reported Structures
Lowest-energy structures reported for ScBN2, 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 | 1.87 | 0.2565 | -8.945 | 2.91 |
| P63/mmc (No. 194) | — | — | — | — | — |
| C2 (No. 5) | Monoclinic | — | — | — | 4.79 |
| C222 (No. 21) | Orthorhombic | — | — | — | 2.51 |
| P-1 (No. 2) | Triclinic | — | — | — | 2.57 |
| C222 (No. 21) | Orthorhombic | — | — | — | 4.23 |
| P-1 (No. 2) | Triclinic | — | — | — | 1.93 |
| P-1 (No. 2) | Triclinic | — | — | — | 2.06 |
Applications
Where ScBN2 is used.
Frequently Asked Questions
Common questions about ScBN2, answered from cross-validated data.
What is ScBN2?
ScBN2 is a metastable nitride semiconductor containing scandium, boron, and nitrogen that is primarily studied for its structural properties.
What is ScBN2 used for?
What is the band gap of ScBN2?
Is ScBN2 a metal, semiconductor, or insulator?
Is ScBN2 thermodynamically stable?
What is the crystal structure of ScBN2?
What is the density of ScBN2?
How many polymorphs of ScBN2 are known?
What elements does ScBN2 contain?
Where does the data for ScBN2 come from?
How It Compares
Within the nitride semiconductors class.
Unlike the highly stable and technologically ubiquitous nitrides such as GaN or AlN, ScBN2 occupies a more precarious position in the phase space of nitride semiconductors. While materials like BN serve as foundational insulators or wide-gap semiconductors, ScBN2 is less conventional, lacking the robust thermodynamic stability that defines the commercial viability of its more common siblings like InN or GaN.
Related Compounds
Other Nitride Semiconductors 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).
- mpaloe — Data from mpaloe.
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