CaGe
CaGe is a thermodynamically stable metallic intermetallic compound composed of calcium and germanium.
About CaGe
CaGe is a metallic intermetallic compound formed from calcium and germanium. As a thermodynamically stable phase located on the convex hull, it represents a robust configuration of these elements that maintains structural integrity under standard conditions.
This material is notable for its significant structural complexity, supported by a wide array of reported configurations across multiple databases. Its metallic nature and stability make it an interesting subject for studying the fundamental interactions between alkaline earth metals and group fourteen elements.
Key Properties
Cross-validated computational properties for CaGe, 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 CaGe. 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 CaGe, 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. |
|---|---|---|---|---|---|
| — | — | 0.00 | 0.0000 | -0.673 | — |
| Cmcm (No. 63) | orthorhombic | 0.00 | 0.0000 | -11.207 | 3.79 |
| Cmcm (No. 63) | orthorhombic | 0.00 | 0.0000 | -0.750 | — |
| — | — | 0.00 | 0.1711 | -0.502 | — |
| — | — | 0.00 | 0.1810 | -0.492 | — |
| — | — | 0.00 | 0.1994 | -0.473 | — |
| — | — | 0.00 | 0.3209 | -0.352 | — |
| — | — | 0.00 | 0.3606 | -0.312 | — |
| — | — | 0.00 | 1.1446 | 0.472 | — |
| P1 (No. 1) | triclinic | — | — | — | 3.60 |
| P1 (No. 1) | triclinic | — | — | — | 4.71 |
| P-1 (No. 2) | triclinic | — | — | — | 3.39 |
Frequently Asked Questions
Common questions about CaGe, answered from cross-validated data.
What is CaGe?
CaGe is a thermodynamically stable metallic intermetallic compound composed of calcium and germanium.
What is the band gap of CaGe?
Is CaGe a metal, semiconductor, or insulator?
Is CaGe thermodynamically stable?
What is the crystal structure of CaGe?
What is the density of CaGe?
How many polymorphs of CaGe are known?
What elements does CaGe contain?
Where does the data for CaGe come from?
How It Compares
As a standalone entry in this context, CaGe serves as a primary example of a stable binary metallic phase, providing a baseline for understanding how calcium and germanium interact to form complex, ordered structures.
Data sources & attribution
- 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)
- materials_project — Data from the Materials Project (materialsproject.org). Cite: Jain et al., APL Materials 1, 011002 (2013). (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.
- nomad — Data from NOMAD (nomad-lab.eu). Cite: Draxl & Scheffler, J. Phys. Mater. 2, 036001 (2019). (CC-BY-4.0)
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