MgCN2
Magnesium cyanamide · Magnesium carbodiimide
Magnesium cyanamide is an inorganic compound that serves as a precursor in the synthesis of various nitrogen-containing materials. It is primarily utilized in chemical research and industrial processes involving the production of specialized ceramics and fertilizers.
CMgN
Overview
Key Properties
Cross-validated computational properties for Magnesium cyanamide, aggregated across 3 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.
3.76–5.38 eV
Range across DFT structures
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.
0.000 eV/atom
Best (lowest) across sources
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.
On hull (stable)
2 DFT sources
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
12
3 databases, 5 space groups
Crystallography
Reported Structures
Lowest-energy structures reported for MgCN2, 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. |
|---|---|---|---|---|---|
| R-3m (No. 166) | trigonal | 3.76 | 0.0000 | -8.870 | 2.46 |
| I-42d (No. 122) | tetragonal | 3.85 | 0.5309 | -8.339 | 3.43 |
| Pna21 (No. 33) | orthorhombic | 5.38 | 0.5686 | -8.301 | 3.38 |
| R-3m (No. 166) | Trigonal | — | — | — | 2.39 |
| R-3m (No. 166) | Trigonal | — | — | — | 2.48 |
| R-3m (No. 166) | Trigonal | — | — | — | 2.40 |
| Cm (No. 8) | Monoclinic | — | — | — | 2.73 |
| Cm (No. 8) | Monoclinic | — | — | — | 3.25 |
| Cm (No. 8) | Monoclinic | — | — | — | 3.42 |
| P4mm (No. 99) | — | — | — | — | — |
| R-3m (No. 166) | — | — | — | — | — |
| I-42d (No. 122) | — | — | — | — | — |
Uses
Applications
Where Magnesium cyanamide is used.
Fertilizer productionCeramic synthesisChemical precursor for nitrogen compounds
Reference
Frequently Asked Questions
Common questions about Magnesium cyanamide, answered from cross-validated data.
What is MgCN2?
Magnesium cyanamide is an inorganic compound that serves as a precursor in the synthesis of various nitrogen-containing materials. It is primarily utilized in chemical research and industrial processes involving the production of specialized ceramics and fertilizers.
What is MgCN2 used for?
Magnesium cyanamide (MgCN2) is used in fertilizer production, ceramic synthesis, and chemical precursor for nitrogen compounds.
What is the band gap of MgCN2?
Magnesium cyanamide (MgCN2) has a DFT-computed band gap of 3.76–5.38 eV across 12 reported structures.
Is MgCN2 a metal, semiconductor, or insulator?
With a wide band gap up to 5.38 eV it is an insulator / wide-band-gap material.
Is MgCN2 thermodynamically stable?
Yes — Magnesium cyanamide (MgCN2) sits on the convex hull (energy above hull 0 eV/atom), i.e. on hull (stable).
What is the crystal structure of MgCN2?
The lowest-energy reported polymorph of Magnesium cyanamide (MgCN2) is trigonal symmetry, space group R-3m (No. 166).
What is the density of MgCN2?
The computed density of the ground-state structure of Magnesium cyanamide (MgCN2) is 2.46 g/cm³.
How many polymorphs of MgCN2 are known?
12 structures of MgCN2 are reported across 3 databases, spanning 5 distinct space groups.
What elements does MgCN2 contain?
Magnesium cyanamide (MgCN2) contains C, Mg, and N (3 elements).
Where does the data for MgCN2 come from?
MgCN2 data is cross-referenced from materials_project, mpaloe, jarvis.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- mpaloe — Data from mpaloe.
- jarvis — Data from JARVIS (NIST). Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020).
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