CaGeN
CaGeN is a semiconducting ternary nitride compound that is currently classified as a metastable material.
About CaGeN
CaGeN is a ternary nitride compound composed of calcium, germanium, and nitrogen. It exhibits semiconducting electronic properties, placing it in a category of materials often investigated for potential optoelectronic or specialized electronic applications.
As a material that sits above the thermodynamic hull, CaGeN is considered metastable. Its existence in multiple reported structures across various databases highlights the ongoing scientific interest in characterizing the complex phase space of calcium-germanium-nitrogen systems.
Key Properties
Cross-validated computational properties for CaGeN, aggregated across 4 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 CaGeN. 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 CaGeN, 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-3m1 (No. 164) | trigonal | 1.26 | 0.2519 | -11.013 | 4.46 |
| P-1 (No. 2) | Triclinic | — | — | — | 3.06 |
| P21 (No. 4) | Monoclinic | — | — | — | 3.54 |
| P21/m (No. 11) | Monoclinic | — | — | — | 5.85 |
| P1 (No. 1) | Triclinic | — | — | — | 3.11 |
| No. 0 | unknown | — | — | — | 1.95 |
| P1 (No. 1) | Triclinic | — | — | — | 1.84 |
| P-1 (No. 2) | Triclinic | — | — | — | 2.07 |
| P1 (No. 1) | Triclinic | — | — | — | 1.86 |
| P1 (No. 1) | Triclinic | — | — | — | 2.16 |
| P1 (No. 1) | Triclinic | — | — | — | 2.18 |
| P-6m2 (No. 187) | — | — | — | — | — |
Applications
Where CaGeN is used.
Frequently Asked Questions
Common questions about CaGeN, answered from cross-validated data.
What is CaGeN?
CaGeN is a semiconducting ternary nitride compound that is currently classified as a metastable material.
What is CaGeN used for?
What is the band gap of CaGeN?
Is CaGeN a metal, semiconductor, or insulator?
Is CaGeN thermodynamically stable?
What is the crystal structure of CaGeN?
What is the density of CaGeN?
How many polymorphs of CaGeN are known?
What elements does CaGeN contain?
Where does the data for CaGeN come from?
How It Compares
As a relatively rare ternary nitride, CaGeN represents a unique entry in the landscape of semiconducting compounds. While many binary nitrides are well-characterized, this specific composition serves as a focal point for researchers exploring the limits of structural stability in complex nitrogen-based materials.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- mpaloe — Data from mpaloe.
- cod — Data from the Crystallography Open Database. Cite: Grazulis et al., Nucleic Acids Res. 40, D420 (2012).
- jarvis — Data from JARVIS (NIST). Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020).
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