CaGe2O5
CaGe2O5 is a semiconducting calcium germanate oxide that is considered thermodynamically stable and a viable candidate for synthesis.
About CaGe2O5
CaGe2O5 is a complex oxide composed of calcium, germanium, and oxygen. As a semiconducting material, it represents an interesting candidate for electronic applications where specific band structures are required for device performance.
This compound is notable for its proximity to the thermodynamic hull, suggesting that it is a stable phase capable of being synthesized in a laboratory setting. Its existence across multiple structural databases highlights its significance as a subject of ongoing investigation in solid-state chemistry.
Key Properties
Cross-validated computational properties for CaGe2O5, 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 CaGe2O5. 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 CaGe2O5, 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. |
|---|---|---|---|---|---|
| P-1 (No. 2) | triclinic | 2.53 | 0.0000 | -2.259 | — |
| — | — | — | 0.0000 | -2.325 | — |
| — | — | 3.49 | 0.0073 | -2.318 | — |
| P-1 (No. 2) | triclinic | 2.60 | 0.0159 | -2.243 | — |
| C2/c (No. 15) | monoclinic | 2.62 | 0.0170 | -2.242 | — |
| Pbam (No. 55) | orthorhombic | 2.70 | 0.0197 | -7.007 | 5.05 |
| C2/c (No. 15) | monoclinic | 2.44 | 0.0202 | -7.006 | 4.81 |
| P-1 (No. 2) | triclinic | 2.50 | 0.0280 | -6.998 | 4.83 |
| Pbam (No. 55) | orthorhombic | — | — | — | 5.11 |
| Pbam (No. 55) | orthorhombic | — | — | — | 4.87 |
| Pbam (No. 55) | orthorhombic | — | — | — | 5.35 |
| C2/c (No. 15) | monoclinic | — | — | — | 4.79 |
Applications
Where CaGe2O5 is used.
Frequently Asked Questions
Common questions about CaGe2O5, answered from cross-validated data.
What is CaGe2O5?
CaGe2O5 is a semiconducting calcium germanate oxide that is considered thermodynamically stable and a viable candidate for synthesis.
What is CaGe2O5 used for?
What is the band gap of CaGe2O5?
Is CaGe2O5 a metal, semiconductor, or insulator?
Is CaGe2O5 thermodynamically stable?
What is the crystal structure of CaGe2O5?
What is the density of CaGe2O5?
How many polymorphs of CaGe2O5 are known?
What elements does CaGe2O5 contain?
Where does the data for CaGe2O5 come from?
How It Compares
As a distinct calcium germanate, CaGe2O5 occupies a unique niche in the landscape of ternary oxides. Without direct structural analogs in this specific class, it serves as a primary example of how germanium-based oxides can be tuned to achieve semiconducting properties through precise elemental composition.
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)
- cod — Data from the Crystallography Open Database (crystallography.net/cod/). Cite: Grazulis et al., J. Appl. Cryst. 42, 726 (2009). (CC0-1.0)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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