CaGeO3
calcium germanate · CaGeO3
Calcium germanate is a stable, insulating inorganic compound used primarily in structural research and materials science studies.
About calcium germanate
Calcium germanate is a stable inorganic compound that exhibits insulating electronic behavior. As a member of the germanate family, it maintains structural integrity under standard conditions, making it a reliable subject for fundamental materials science investigations.
Its wide-gap insulating nature positions it as a candidate for specialized dielectric applications. The compound is characterized by significant structural diversity, with numerous reported configurations that highlight its versatile coordination chemistry in solid-state systems.
Key Properties
Cross-validated computational properties for calcium germanate, aggregated across 6 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 CaGeO3. 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 CaGeO3, 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 | 3.48 | 0.0000 | -7.044 | 3.67 |
| I41/a (No. 88) | tetragonal | 2.51 | 0.0144 | -7.030 | 4.40 |
| P-1 (No. 2) | triclinic | 3.55 | 0.0197 | -2.487 | — |
| P-1 (No. 2) | triclinic | 3.39 | 0.0209 | -7.024 | 3.83 |
| C2/c (No. 15) | monoclinic | 3.29 | 0.0301 | -7.014 | 3.65 |
| — | — | 2.19 | 0.0434 | -2.478 | — |
| — | — | 2.80 | 0.0439 | -2.477 | — |
| Pnma (No. 62) | orthorhombic | 2.17 | 0.0540 | -2.453 | — |
| R-3 (No. 148) | trigonal | 4.63 | 0.0622 | -6.982 | 4.58 |
| — | — | 0.96 | 0.0935 | -2.428 | — |
| — | — | 1.20 | 0.0970 | -2.424 | — |
| Pnma (No. 62) | orthorhombic | 2.03 | 0.1074 | -6.937 | 4.93 |
Applications
Where calcium germanate is used.
Frequently Asked Questions
Common questions about calcium germanate, answered from cross-validated data.
What is CaGeO3?
Calcium germanate is a stable, insulating inorganic compound used primarily in structural research and materials science studies.
What is CaGeO3 used for?
What is the band gap of CaGeO3?
Is CaGeO3 a metal, semiconductor, or insulator?
Is CaGeO3 thermodynamically stable?
What is the crystal structure of CaGeO3?
What is the density of CaGeO3?
How many polymorphs of CaGeO3 are known?
What elements does CaGeO3 contain?
Where does the data for CaGeO3 come from?
How It Compares
As a thermodynamically stable phase, calcium germanate serves as a foundational reference point for studying the structural evolution of germanate-based materials. It represents a key example of how calcium and germanium cations organize within an oxygen framework to achieve a robust, low-energy configuration.
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)
- 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)
- 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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