Li2CaGe
Li2CaGe is a semiconducting ternary compound of lithium, calcium, and germanium that is considered a viable candidate for experimental synthesis.
About Li2CaGe
Li2CaGe is a ternary inorganic compound composed of lithium, calcium, and germanium. As a semiconducting material, it occupies a unique position in the electronic landscape, bridging the gap between metallic and insulating behaviors in complex solid-state systems. Its electronic properties suggest potential utility in specialized electronic or optoelectronic applications where specific charge transport characteristics are required.
With a thermodynamic profile that places it near the stability hull, Li2CaGe is considered a likely candidate for experimental synthesis. The existence of multiple reported structures across various databases underscores its significance as a subject of ongoing computational and structural investigation within the broader field of ternary intermetallic research.
Key Properties
Cross-validated computational properties for Li2CaGe, aggregated across 3 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 Li2CaGe, 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 | 0.10 | 0.0027 | -3.034 | 2.97 |
| Fm-3m (No. 225) | Cubic | — | — | — | 2.88 |
| Fm-3m (No. 225) | Cubic | — | — | — | 2.93 |
| Fm-3m (No. 225) | Cubic | — | — | — | 3.00 |
| Fm-3m (No. 225) | — | — | — | — | — |
Applications
Where Li2CaGe is used.
Frequently Asked Questions
Common questions about Li2CaGe, answered from cross-validated data.
What is Li2CaGe?
Li2CaGe is a semiconducting ternary compound of lithium, calcium, and germanium that is considered a viable candidate for experimental synthesis.
What is Li2CaGe used for?
What is the band gap of Li2CaGe?
Is Li2CaGe a metal, semiconductor, or insulator?
Is Li2CaGe thermodynamically stable?
What is the crystal structure of Li2CaGe?
What is the density of Li2CaGe?
How many polymorphs of Li2CaGe are known?
What elements does Li2CaGe contain?
Where does the data for Li2CaGe come from?
How It Compares
As an unclassified ternary phase, Li2CaGe serves as a foundational example of how lithium-based intermetallics can achieve semiconducting behavior. While it currently stands as a distinct entry without direct siblings in this specific dataset, its structural diversity and near-hull stability highlight the potential for discovering new functional materials within the lithium-calcium-germanium chemical space.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- mpaloe — Data from mpaloe.
- jarvis — Data from JARVIS (NIST). Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020).
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