Sc2
Scandium dimer is a molecular species consisting of two scandium atoms bonded together. It is primarily studied in fundamental gas-phase chemistry and spectroscopy to understand the nature of metal-metal bonding.
Sc
Overview
Key Properties
Cross-validated computational properties for Sc2, aggregated across 4 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.
Metallic / not reported
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)
3 DFT sources
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
310
4 databases, 13 space groups
Crystallography
Reported Structures
Lowest-energy structures reported for Sc2, 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 | 0.00 | 0.0000 | -11.398 | 2.98 |
| R-3m (No. 166) | trigonal | 0.00 | 0.0525 | -11.346 | 3.07 |
| P6/mmm (No. 191) | hexagonal | 0.00 | 0.0653 | -11.333 | 3.18 |
| Fm-3m (No. 225) | cubic | 0.00 | 0.1010 | -11.297 | 2.96 |
| Im-3m (No. 229) | cubic | 0.00 | 0.1022 | -11.296 | 2.97 |
| I4/mmm (No. 139) | tetragonal | 0.00 | 0.1078 | -11.291 | 2.96 |
| P4/nmm (No. 129) | tetragonal | 0.00 | 0.1125 | -11.286 | 2.96 |
| P6122 (No. 178) | hexagonal | 0.00 | 0.1277 | -11.271 | 3.00 |
| P6222 (No. 180) | hexagonal | 0.00 | 0.1716 | -11.227 | 2.98 |
| I4/mcm (No. 140) | tetragonal | 0.00 | 0.2057 | -11.193 | 2.89 |
| Pm-3m (No. 221) | cubic | 0.00 | 0.7195 | -10.679 | 2.89 |
| Fd-3m (No. 227) | — | — | — | — | — |
Uses
Applications
Where Sc2 is used.
Fundamental chemical researchSpectroscopic studiesComputational chemistry modeling
Reference
Frequently Asked Questions
Common questions about Sc2, answered from cross-validated data.
What is Sc2?
Scandium dimer is a molecular species consisting of two scandium atoms bonded together. It is primarily studied in fundamental gas-phase chemistry and spectroscopy to understand the nature of metal-metal bonding.
More questions
What is Sc2 used for?
Sc2 is used in fundamental chemical research, spectroscopic studies, and computational chemistry modeling.
What is the band gap of Sc2?
Sc2 is computed to be metallic (no band gap) in the reported DFT structures.
Is Sc2 a metal, semiconductor, or insulator?
Computed band structures report no gap, so it is metallic.
Is Sc2 thermodynamically stable?
Yes — Sc2 sits on the convex hull (energy above hull 0 eV/atom), i.e. on hull (stable).
What is the crystal structure of Sc2?
The lowest-energy reported polymorph of Sc2 is hexagonal symmetry, space group P63/mmc (No. 194).
What is the density of Sc2?
The computed density of the ground-state structure of Sc2 is 2.98 g/cm³.
How many polymorphs of Sc2 are known?
310 structures of Sc2 are reported across 4 databases, spanning 13 distinct space groups.
What elements does Sc2 contain?
Sc2 contains Sc (1 element).
Where does the data for Sc2 come from?
Sc2 data is cross-referenced from materials_project, aflow.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- aflow — Data from AFLOW. Cite: Curtarolo et al., Comp. Mater. Sci. 58, 218 (2012).
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