Ca6Ge2O
Ca6Ge2O is a metastable, semiconducting ternary oxide known for its structural complexity and interest in fundamental materials research.
About Ca6Ge2O
Ca6Ge2O is a complex oxide featuring a unique arrangement of calcium, germanium, and oxygen atoms. As a metastable compound, it represents a specialized phase that requires precise synthesis conditions to stabilize its structural configuration. Its semiconducting electronic character makes it an intriguing candidate for fundamental studies in solid-state physics and materials science. Researchers are particularly interested in its structural diversity, as evidenced by its presence across multiple crystallographic databases. This compound serves as a valuable case study for understanding how unconventional stoichiometry influences the electronic properties of ternary oxide systems. By investigating its behavior, scientists aim to expand the library of functional semiconductors available for future technological integration.
Key Properties
Cross-validated computational properties for Ca6Ge2O, 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 Ca6Ge2O. 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 Ca6Ge2O, 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 | 0.30 | 0.0782 | -1.136 | — |
| — | — | 0.40 | 0.0804 | -1.056 | — |
| Fm-3m (No. 225) | cubic | 0.28 | 0.0834 | -3.985 | 2.99 |
| P21/c (No. 14) | monoclinic | — | — | — | 2.89 |
| Fm-3m (No. 225) | cubic | — | — | — | 2.99 |
| Fm-3m (No. 225) | cubic | — | — | — | 3.03 |
| Fm-3m (No. 225) | cubic | — | — | — | 3.04 |
Applications
Where Ca6Ge2O is used.
Frequently Asked Questions
Common questions about Ca6Ge2O, answered from cross-validated data.
What is Ca6Ge2O?
Ca6Ge2O is a metastable, semiconducting ternary oxide known for its structural complexity and interest in fundamental materials research.
What is Ca6Ge2O used for?
What is the band gap of Ca6Ge2O?
Is Ca6Ge2O a metal, semiconductor, or insulator?
Is Ca6Ge2O thermodynamically stable?
What is the crystal structure of Ca6Ge2O?
How many polymorphs of Ca6Ge2O are known?
What elements does Ca6Ge2O contain?
Where does the data for Ca6Ge2O come from?
How It Compares
As a distinct ternary oxide, Ca6Ge2O occupies a niche position within materials science, serving as a rare example of a metastable semiconductor in the calcium-germanium-oxygen system. Unlike more common or stable binary oxides, its structural complexity offers a unique platform for exploring non-equilibrium phases that may exhibit unconventional electronic responses.
Data sources & attribution
- jarvis — Data from JARVIS (jarvis.nist.gov), NIST. Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020). (LicenseRef-US-Gov-PD)
- 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)
- alexandria — Data from Alexandria. Cite: Schmidt et al., npj Comput. Mater. 10, 200 (2024). (CC-BY-4.0)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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