Ca1Li2Mg1
Ca1Li2Mg1 is a semiconducting intermetallic compound containing calcium, lithium, and magnesium that exhibits metastable thermodynamic characteristics.
About Ca1Li2Mg1
Ca1Li2Mg1 is a ternary intermetallic compound composed of calcium, lithium, and magnesium. As a semiconducting material, it occupies a unique position in solid-state chemistry, characterized by a complex structural landscape with numerous reported configurations.
Despite the existence of multiple structural variants, the compound is identified as being above the thermodynamic hull. This suggests that the phase may be metastable under standard conditions, making it a subject of interest for researchers investigating phase stability and synthesis pathways in multi-element metal systems.
Key Properties
Cross-validated computational properties for Ca1Li2Mg1, 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.
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 Ca1Li2Mg1, 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. |
|---|---|---|---|---|---|
| Immm (No. 71) | orthorhombic | 0.65 | 1.2032 | -2.847 | 0.09 |
| P4mm (No. 99) | — | — | — | — | — |
| Cm (No. 8) | — | — | — | — | — |
| P2/m (No. 10) | — | — | — | — | — |
| I4/mmm (No. 139) | — | — | — | — | — |
| P4/mmm (No. 123) | — | — | — | — | — |
| Imm2 (No. 44) | — | — | — | — | — |
| C2/m (No. 12) | — | — | — | — | — |
| P2/m (No. 10) | — | — | — | — | — |
| P4mm (No. 99) | — | — | — | — | — |
| P4mm (No. 99) | — | — | — | — | — |
| P4/mmm (No. 123) | — | — | — | — | — |
Frequently Asked Questions
Common questions about Ca1Li2Mg1, answered from cross-validated data.
What is Ca1Li2Mg1?
Ca1Li2Mg1 is a semiconducting intermetallic compound containing calcium, lithium, and magnesium that exhibits metastable thermodynamic characteristics.
What is the band gap of Ca1Li2Mg1?
Is Ca1Li2Mg1 a metal, semiconductor, or insulator?
Is Ca1Li2Mg1 thermodynamically stable?
What is the crystal structure of Ca1Li2Mg1?
What is the density of Ca1Li2Mg1?
How many polymorphs of Ca1Li2Mg1 are known?
What elements does Ca1Li2Mg1 contain?
Where does the data for Ca1Li2Mg1 come from?
How It Compares
As a unique ternary phase within the calcium-lithium-magnesium system, this compound serves as a representative example of the challenges in stabilizing complex intermetallic structures. Without direct structural siblings in this specific class, it stands as a standalone case study for how alkali and alkaline-earth metals interact to form semiconducting electronic environments.
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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