Au2Mg1Sc1
This is a ternary intermetallic compound composed of gold, magnesium, and scandium. It is primarily studied by researchers investigating the structural properties and phase stability of complex metallic alloys.
AuMgSc
Overview
Key Properties
Cross-validated computational properties for Au2Mg1Sc1, aggregated across 2 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.
0.22 eV
Range across DFT structures
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)
1 DFT source
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
28
2 databases, 14 space groups
Crystallography
Reported Structures
Lowest-energy structures reported for Au2Mg1Sc1, 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. |
|---|---|---|---|---|---|
| Fm-3m (No. 225) | cubic | 0.00 | 0.0000 | -4.372 | 10.46 |
| Immm (No. 71) | orthorhombic | 0.22 | 1.8689 | -2.503 | 0.80 |
| Pmm2 (No. 25) | — | — | — | — | — |
| Cm (No. 8) | — | — | — | — | — |
| R3m (No. 160) | — | — | — | — | — |
| Immm (No. 71) | — | — | — | — | — |
| Fm-3m (No. 225) | — | — | — | — | — |
| P2/m (No. 10) | — | — | — | — | — |
| C2/m (No. 12) | — | — | — | — | — |
| Pmmm (No. 47) | — | — | — | — | — |
| Pmm2 (No. 25) | — | — | — | — | — |
| P4/mmm (No. 123) | — | — | — | — | — |
Uses
Applications
Where Au2Mg1Sc1 is used.
Materials science researchFundamental crystallographic studies
Reference
Frequently Asked Questions
Common questions about Au2Mg1Sc1, answered from cross-validated data.
What is Au2Mg1Sc1?
This is a ternary intermetallic compound composed of gold, magnesium, and scandium. It is primarily studied by researchers investigating the structural properties and phase stability of complex metallic alloys.
More questions
What is Au2Mg1Sc1 used for?
Au2Mg1Sc1 is used in materials science research and fundamental crystallographic studies.
What is the band gap of Au2Mg1Sc1?
Au2Mg1Sc1 has a DFT-computed band gap of 0.22 eV across 28 reported structures.
Is Au2Mg1Sc1 a metal, semiconductor, or insulator?
With a band gap up to 0.22 eV it is a semiconductor.
Is Au2Mg1Sc1 thermodynamically stable?
Yes — Au2Mg1Sc1 sits on the convex hull (energy above hull 0 eV/atom), i.e. on hull (stable).
What is the crystal structure of Au2Mg1Sc1?
The lowest-energy reported polymorph of Au2Mg1Sc1 is cubic symmetry, space group Fm-3m (No. 225).
What is the density of Au2Mg1Sc1?
The computed density of the ground-state structure of Au2Mg1Sc1 is 10.46 g/cm³.
How many polymorphs of Au2Mg1Sc1 are known?
28 structures of Au2Mg1Sc1 are reported across 2 databases, spanning 14 distinct space groups.
What elements does Au2Mg1Sc1 contain?
Au2Mg1Sc1 contains Au, Mg, and Sc (3 elements).
Where does the data for Au2Mg1Sc1 come from?
Au2Mg1Sc1 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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