Ca2Ge
Ca2Ge is a stable semiconducting intermetallic compound composed of calcium and germanium.
About Ca2Ge
Ca2Ge is a thermodynamically stable intermetallic compound that sits firmly on the convex hull, indicating significant structural robustness. As a semiconducting material, it represents a specialized class of binary phases that bridge the gap between metallic alloys and traditional covalent semiconductors.
Its electronic character makes it a subject of interest for researchers investigating new pathways for semiconductor integration. With dozens of reported structural variations, it serves as a versatile candidate for fundamental studies in solid-state chemistry and materials design.
Key Properties
Cross-validated computational properties for Ca2Ge, aggregated across 5 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.
Cross-Source DFT Agreement
How well independent DFT databases agree on the thermodynamics of Ca2Ge. Tight agreement means computed properties can be trusted without re-running calculations.
Agreement ScoreA normalized confidence score summarizing how closely independent DFT databases agree. Higher scores mean tighter cross-source agreement.
Hull SpreadDifference between the highest and lowest energy-above-hull values reported by comparable sources. Smaller spread means less thermodynamic disagreement.
Sources ComparedNumber and names of computational sources with comparable entries for this formula.
Space Group ConsensusWhether independent sources predict the same crystal symmetry for the lowest-energy structure.
Reported Structures
Lowest-energy structures reported for Ca2Ge, 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 | 0.57 | 0.0000 | -10.031 | 2.73 |
| — | — | 0.50 | 0.0000 | -0.627 | — |
| Pnma (No. 62) | orthorhombic | 0.36 | 0.0000 | -0.717 | — |
| Pnma (No. 62) | orthorhombic | 0.30 | 0.0017 | -10.029 | 3.03 |
| — | — | 0.74 | 0.0174 | -0.610 | — |
| — | — | 0.73 | 0.0174 | -0.610 | — |
| — | — | 0.74 | 0.0176 | -0.610 | — |
| Fm-3m (No. 225) | cubic | 0.67 | 0.0185 | -0.698 | — |
| — | — | 0.00 | 0.0369 | -0.590 | — |
| — | — | 0.19 | 0.8735 | 0.246 | — |
| — | — | 0.00 | 1.0152 | 0.388 | — |
| C2/m (No. 12) | monoclinic | — | — | — | 2.26 |
Applications
Where Ca2Ge is used.
Frequently Asked Questions
Common questions about Ca2Ge, answered from cross-validated data.
What is Ca2Ge?
Ca2Ge is a stable semiconducting intermetallic compound composed of calcium and germanium.
What is Ca2Ge used for?
What is the band gap of Ca2Ge?
Is Ca2Ge a metal, semiconductor, or insulator?
Is Ca2Ge thermodynamically stable?
What is the crystal structure of Ca2Ge?
What is the density of Ca2Ge?
How many polymorphs of Ca2Ge are known?
What elements does Ca2Ge contain?
Where does the data for Ca2Ge come from?
How It Compares
As a distinct binary phase, Ca2Ge occupies a unique position in the landscape of calcium-germanium compounds, serving as a foundational example of how these elements combine to form stable, semiconducting architectures.
Data sources & attribution
- materials_project — Data from the Materials Project (materialsproject.org). Cite: Jain et al., APL Materials 1, 011002 (2013). (CC-BY-4.0)
- oqmd — Data from the OQMD (oqmd.org). Cite: Saal et al., JOM 65, 1501 (2013); Kirklin et al., npj Comp. Mater. 1, 15010 (2015). (CC-BY-4.0)
- jarvis — Data from JARVIS (jarvis.nist.gov), NIST. Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020). (LicenseRef-US-Gov-PD)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
- cod — Data from the Crystallography Open Database (crystallography.net/cod/). Cite: Grazulis et al., J. Appl. Cryst. 42, 726 (2009). (CC0-1.0)
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