Ca2GeO4
Ca2GeO4 is a stable, wide-band-gap insulating oxide known for its significant structural diversity and thermodynamic robustness.
About Ca2GeO4
Ca2GeO4 is a thermodynamically stable oxide that occupies a position on the convex hull, indicating significant structural robustness. As a wide-band-gap insulator, it exhibits electronic properties characteristic of stable dielectric materials, making it a subject of interest for fundamental solid-state research.
With numerous reported structures across major databases, this compound demonstrates a high degree of structural versatility. This polymorphism highlights its ability to accommodate different coordination environments, which is essential for understanding its behavior in various high-pressure or high-temperature environments.
Key Properties
Cross-validated computational properties for Ca2GeO4, 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 Ca2GeO4. 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 Ca2GeO4, 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. |
|---|---|---|---|---|---|
| — | — | 3.80 | 0.0000 | -2.745 | — |
| Pnma (No. 62) | orthorhombic | 3.71 | 0.0000 | -2.789 | — |
| Pnma (No. 62) | orthorhombic | 3.61 | 0.0000 | -7.051 | 3.54 |
| — | — | 3.92 | 0.0157 | -2.730 | — |
| — | — | 3.92 | 0.0159 | -2.730 | — |
| — | — | 3.33 | 0.0328 | -2.713 | — |
| — | — | 2.98 | 0.0400 | -2.705 | — |
| — | — | 3.45 | 0.0455 | -2.700 | — |
| — | — | 2.49 | 0.0643 | -2.681 | — |
| — | — | 3.09 | 0.0716 | -2.674 | — |
| I4/mmm (No. 139) | tetragonal | 3.06 | 0.0997 | -2.690 | — |
| I4/mmm (No. 139) | tetragonal | 2.90 | 0.1464 | -6.905 | 4.25 |
Synthesis Routes
Literature-extracted synthesis procedures targeting Ca2GeO4.
Applications
Where Ca2GeO4 is used.
Frequently Asked Questions
Common questions about Ca2GeO4, answered from cross-validated data.
What is Ca2GeO4?
Ca2GeO4 is a stable, wide-band-gap insulating oxide known for its significant structural diversity and thermodynamic robustness.
What is Ca2GeO4 used for?
What is the band gap of Ca2GeO4?
Is Ca2GeO4 a metal, semiconductor, or insulator?
Is Ca2GeO4 thermodynamically stable?
What is the crystal structure of Ca2GeO4?
How many polymorphs of Ca2GeO4 are known?
How is Ca2GeO4 synthesized?
What elements does Ca2GeO4 contain?
Where does the data for Ca2GeO4 come from?
How It Compares
As a standalone representative of its chemical class, Ca2GeO4 serves as a benchmark for understanding the stability and electronic behavior of calcium-germanium oxides. Its position on the convex hull distinguishes it as a highly stable phase, providing a foundational reference point for exploring related complex oxide systems.
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)
- jarvis — Data from JARVIS (jarvis.nist.gov), NIST. Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020). (LicenseRef-US-Gov-PD)
- 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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