Ca2MgN2
Ca2MgN2 is a metastable semiconducting ternary nitride containing calcium, magnesium, and nitrogen.
About Ca2MgN2
Ca2MgN2 is a ternary nitride compound composed of calcium, magnesium, and nitrogen. As a semiconducting material, it represents a specialized class of nitrides that are currently under investigation for their unique electronic and structural characteristics.
Although it is classified as a metastable phase, the compound has been documented across multiple structural databases, highlighting its significance in solid-state chemistry research. Its synthesis and stability are of particular interest for understanding the bonding environments within complex nitride systems.
Key Properties
Cross-validated computational properties for Ca2MgN2, 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 Ca2MgN2. 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 Ca2MgN2, 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. |
|---|---|---|---|---|---|
| P21/c (No. 14) | monoclinic | 1.58 | 0.0424 | -0.992 | — |
| P21/c (No. 14) | monoclinic | 1.33 | 0.0564 | -8.223 | 2.72 |
| — | — | 0.20 | 0.0722 | -0.826 | — |
| — | — | 0.00 | 0.1399 | -0.758 | — |
| P-3m1 (No. 164) | trigonal | 0.00 | 0.2772 | -8.002 | 2.39 |
| P-3m1 (No. 164) | trigonal | 0.00 | 0.2935 | -0.741 | — |
| P21/c (No. 14) | monoclinic | — | — | — | 2.72 |
| P21/c (No. 14) | monoclinic | — | — | — | 2.77 |
| P21/c (No. 14) | monoclinic | — | — | — | 2.76 |
| P21/c (No. 14) | monoclinic | — | — | — | — |
Applications
Where Ca2MgN2 is used.
Frequently Asked Questions
Common questions about Ca2MgN2, answered from cross-validated data.
What is Ca2MgN2?
Ca2MgN2 is a metastable semiconducting ternary nitride containing calcium, magnesium, and nitrogen.
What is Ca2MgN2 used for?
What is the band gap of Ca2MgN2?
Is Ca2MgN2 a metal, semiconductor, or insulator?
Is Ca2MgN2 thermodynamically stable?
What is the crystal structure of Ca2MgN2?
How many polymorphs of Ca2MgN2 are known?
What elements does Ca2MgN2 contain?
Where does the data for Ca2MgN2 come from?
How It Compares
As a ternary nitride, Ca2MgN2 serves as an important case study for the structural diversity found in alkaline earth metal nitrogen systems, where the interplay between calcium and magnesium cations dictates the overall lattice stability.
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)
- materials_project — Data from the Materials Project (materialsproject.org). Cite: Jain et al., APL Materials 1, 011002 (2013). (CC-BY-4.0)
- 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.
- nomad — Data from NOMAD (nomad-lab.eu). Cite: Draxl & Scheffler, J. Phys. Mater. 2, 036001 (2019). (CC-BY-4.0)
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