CaGeN2
CaGeN2 is a stable semiconducting ternary nitride composed of calcium, germanium, and nitrogen.
About CaGeN2
CaGeN2 is a distinct ternary nitride compound characterized by its semiconducting electronic nature. As a thermodynamically stable phase residing on the convex hull, it represents a robust structural arrangement of calcium, germanium, and nitrogen atoms.
This material is of significant interest to researchers investigating novel nitrides for optoelectronic and semiconductor applications. Its stability and electronic profile make it a compelling subject for studies into the next generation of functional inorganic materials.
Key Properties
Cross-validated computational properties for CaGeN2, 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 CaGeN2. 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 CaGeN2, 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. |
|---|---|---|---|---|---|
| — | — | 2.96 | 0.0000 | -0.746 | — |
| I-42d (No. 122) | tetragonal | 2.89 | 0.0000 | -0.787 | — |
| I-42d (No. 122) | tetragonal | 2.66 | 0.0000 | -10.613 | 4.42 |
| P4/nmm (No. 129) | tetragonal | 0.00 | 0.2195 | -10.393 | 4.51 |
| P-1 (No. 2) | triclinic | — | — | — | 3.78 |
| I-42d (No. 122) | tetragonal | — | — | — | 4.49 |
| P-1 (No. 2) | triclinic | — | — | — | 2.94 |
| — | — | — | — | — | 3.28 |
| I-42d (No. 122) | tetragonal | — | — | — | 4.41 |
| I-42d (No. 122) | tetragonal | — | — | — | 17.24 |
| P-1 (No. 2) | triclinic | — | — | — | 3.12 |
| I-42d (No. 122) | tetragonal | — | — | — | 4.31 |
Applications
Where CaGeN2 is used.
Frequently Asked Questions
Common questions about CaGeN2, answered from cross-validated data.
What is CaGeN2?
CaGeN2 is a stable semiconducting ternary nitride composed of calcium, germanium, and nitrogen.
What is CaGeN2 used for?
What is the band gap of CaGeN2?
Is CaGeN2 a metal, semiconductor, or insulator?
Is CaGeN2 thermodynamically stable?
What is the crystal structure of CaGeN2?
How many polymorphs of CaGeN2 are known?
What elements does CaGeN2 contain?
Where does the data for CaGeN2 come from?
How It Compares
As a unique ternary nitride, CaGeN2 serves as a foundational example of its structural class, providing a stable platform for understanding how group two and group fourteen elements integrate into nitrogen-based frameworks.
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)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
- omat24 — Data from Meta Open Materials 2024 (OMat24), Meta FAIR. Cite: Barroso-Luque et al., arXiv:2410.12771 (2024). (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)
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