MgSc2
This is a binary intermetallic compound composed of magnesium and scandium. It is primarily studied for its structural properties and potential behavior in advanced metallurgical research.
MgSc
Overview
Key Properties
Cross-validated computational properties for MgSc2, 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.
43
4 databases, 11 space groups
Crystallography
Reported Structures
Lowest-energy structures reported for MgSc2, 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. |
|---|---|---|---|---|---|
| Cmcm (No. 63) | orthorhombic | 0.00 | 0.0000 | -4.794 | 2.64 |
| C2/m (No. 12) | monoclinic | 0.00 | 0.0293 | -4.764 | 2.60 |
| R-3m (No. 166) | Trigonal | — | — | — | 3.65 |
| P2/m (No. 10) | Monoclinic | — | — | — | 3.50 |
| Pnma (No. 62) | — | — | — | — | — |
| C2/m (No. 12) | Monoclinic | — | — | — | 1.77 |
| C2/m (No. 12) | Monoclinic | — | — | — | 1.71 |
| C2/m (No. 12) | Monoclinic | — | — | — | 1.59 |
| Cmmm (No. 65) | Orthorhombic | — | — | — | 1.66 |
| Cmmm (No. 65) | Orthorhombic | — | — | — | 1.60 |
| Cmmm (No. 65) | Orthorhombic | — | — | — | 1.58 |
| P21 (No. 4) | Monoclinic | — | — | — | 1.76 |
Uses
Applications
Where MgSc2 is used.
Materials science researchAlloy development studies
Reference
Frequently Asked Questions
Common questions about MgSc2, answered from cross-validated data.
What is MgSc2?
This is a binary intermetallic compound composed of magnesium and scandium. It is primarily studied for its structural properties and potential behavior in advanced metallurgical research.
More questions
What is MgSc2 used for?
MgSc2 is used in materials science research and alloy development studies.
What is the band gap of MgSc2?
MgSc2 is computed to be metallic (no band gap) in the reported DFT structures.
Is MgSc2 a metal, semiconductor, or insulator?
Computed band structures report no gap, so it is metallic.
Is MgSc2 thermodynamically stable?
Yes — MgSc2 sits on the convex hull (energy above hull 0 eV/atom), i.e. on hull (stable).
What is the crystal structure of MgSc2?
The lowest-energy reported polymorph of MgSc2 is orthorhombic symmetry, space group Cmcm (No. 63).
What is the density of MgSc2?
The computed density of the ground-state structure of MgSc2 is 2.64 g/cm³.
How many polymorphs of MgSc2 are known?
43 structures of MgSc2 are reported across 4 databases, spanning 11 distinct space groups.
What elements does MgSc2 contain?
MgSc2 contains Mg and Sc (2 elements).
Where does the data for MgSc2 come from?
MgSc2 data is cross-referenced from materials_project, mpaloe, nomad, jarvis.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- mpaloe — Data from mpaloe.
- nomad — Data from NOMAD. Cite: Draxl & Scheffler, J. Phys. Mater. 2, 036001 (2019).
- jarvis — Data from JARVIS (NIST). Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020).
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