Ca5MgN4
Ca5MgN4 is a semiconducting ternary nitride compound that is currently a subject of fundamental materials research.
About Ca5MgN4
Ca5MgN4 is a complex nitride material composed of calcium, magnesium, and nitrogen. It exhibits semiconducting electronic properties, positioning it within a class of materials often investigated for specialized optoelectronic or electronic applications.
While the compound has been identified across multiple structural databases, it is characterized as being thermodynamically situated above the hull. This suggests that the material may be metastable, requiring specific synthesis conditions to stabilize its crystalline framework.
Key Properties
Cross-validated computational properties for Ca5MgN4, 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.
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.
Reported Structures
Lowest-energy structures reported for Ca5MgN4, 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. |
|---|---|---|---|---|---|
| Pmmn (No. 59) | orthorhombic | 1.04 | 0.1052 | -8.451 | 2.64 |
| Pmmn (No. 59) | Orthorhombic | — | — | — | 2.64 |
| Pmmn (No. 59) | Orthorhombic | — | — | — | 2.68 |
| Pmmn (No. 59) | Orthorhombic | — | — | — | 2.68 |
| Pmmn (No. 59) | — | — | — | — | — |
Applications
Where Ca5MgN4 is used.
Frequently Asked Questions
Common questions about Ca5MgN4, answered from cross-validated data.
What is Ca5MgN4?
Ca5MgN4 is a semiconducting ternary nitride compound that is currently a subject of fundamental materials research.
What is Ca5MgN4 used for?
What is the band gap of Ca5MgN4?
Is Ca5MgN4 a metal, semiconductor, or insulator?
Is Ca5MgN4 thermodynamically stable?
What is the crystal structure of Ca5MgN4?
What is the density of Ca5MgN4?
How many polymorphs of Ca5MgN4 are known?
What elements does Ca5MgN4 contain?
Where does the data for Ca5MgN4 come from?
How It Compares
As a unique nitride phase, Ca5MgN4 represents a specialized composition within the broader landscape of alkaline earth metal nitrides. Unlike more common binary nitrides, this ternary system offers a distinct structural arrangement that serves as a focal point for researchers exploring complex nitrogen-based semiconductors.
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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