CaMg3
This intermetallic compound is a binary alloy composed of calcium and magnesium. It is primarily studied for its structural properties and potential roles in advanced materials science research.
CaMg
Overview
Key Properties
Cross-validated computational properties for CaMg3, 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.
0.042 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.
Metastable
3 DFT sources
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
39
4 databases, 9 space groups
Crystallography
Reported Structures
Lowest-energy structures reported for CaMg3, 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 | 0.0418 | -4.933 | 1.82 |
| I4/mmm (No. 139) | tetragonal | 0.00 | 0.0470 | -4.928 | 1.79 |
| P63/mmc (No. 194) | hexagonal | 0.00 | 0.0561 | -4.919 | 1.76 |
| Pm-3m (No. 221) | cubic | 0.00 | 0.0782 | -4.896 | 1.75 |
| Pmm2 (No. 25) | orthorhombic | 0.00 | 0.1089 | -4.866 | 1.71 |
| Imm2 (No. 44) | orthorhombic | 0.00 | 0.1235 | -4.851 | 1.73 |
| P-6m2 (No. 187) | hexagonal | 0.00 | 0.1620 | -4.813 | 1.71 |
| P63/mmc (No. 194) | — | — | — | — | — |
| P63/mmc (No. 194) | Hexagonal | — | — | — | 1.76 |
| Imm2 (No. 44) | Orthorhombic | — | — | — | 1.73 |
| Fm-3m (No. 225) | — | — | — | — | — |
| — | — | — | — | — | 1.74 |
Uses
Applications
Where CaMg3 is used.
Materials science researchAlloy developmentSolid-state chemistry studies
Reference
Frequently Asked Questions
Common questions about CaMg3, answered from cross-validated data.
What is CaMg3?
This intermetallic compound is a binary alloy composed of calcium and magnesium. It is primarily studied for its structural properties and potential roles in advanced materials science research.
More questions
What is CaMg3 used for?
CaMg3 is used in materials science research, alloy development, and solid-state chemistry studies.
What is the band gap of CaMg3?
CaMg3 is computed to be metallic (no band gap) in the reported DFT structures.
Is CaMg3 a metal, semiconductor, or insulator?
Computed band structures report no gap, so it is metallic.
Is CaMg3 thermodynamically stable?
CaMg3 has a lowest energy above hull of 0.042 eV/atom (metastable).
What is the crystal structure of CaMg3?
The lowest-energy reported polymorph of CaMg3 is cubic symmetry, space group Fm-3m (No. 225).
What is the density of CaMg3?
The computed density of the ground-state structure of CaMg3 is 1.82 g/cm³.
How many polymorphs of CaMg3 are known?
39 structures of CaMg3 are reported across 4 databases, spanning 9 distinct space groups.
What elements does CaMg3 contain?
CaMg3 contains Ca and Mg (2 elements).
Where does the data for CaMg3 come from?
CaMg3 data is cross-referenced from materials_project, jarvis, mpaloe, omat24.
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.
- omat24 — Data from OMat24 (Meta FAIR). Cite: Barroso-Luque et al., arXiv 2410.12771 (2024).
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