Ca2WN2
Ca2WN2 is a semiconducting ternary nitride compound that is considered a viable candidate for synthesis due to its favorable thermodynamic stability.
About Ca2WN2
Ca2WN2 is a ternary nitride compound composed of calcium, tungsten, and nitrogen. As a semiconducting material, it sits at the intersection of transition metal chemistry and alkaline earth nitride frameworks, offering unique electronic properties that are of significant interest for fundamental materials exploration.
Its status as a near-hull phase suggests that it is thermodynamically accessible and likely synthesizable under appropriate laboratory conditions. With multiple reported structural variations across databases, this compound serves as a valuable subject for investigating the structural diversity and potential functional utility of complex metal nitrides.
Key Properties
Cross-validated computational properties for Ca2WN2, 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 Ca2WN2, 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. |
|---|---|---|---|---|---|
| C2/m (No. 12) | monoclinic | 0.00 | 0.0070 | -17.586 | 5.84 |
| P-1 (No. 2) | triclinic | 0.29 | 0.0328 | -17.560 | 5.31 |
| P-1 (No. 2) | — | — | — | — | — |
| P-1 (No. 2) | Triclinic | — | — | — | 5.31 |
| C2/m (No. 12) | Monoclinic | — | — | — | 5.93 |
| C2/m (No. 12) | Monoclinic | — | — | — | 5.77 |
| P-1 (No. 2) | Triclinic | — | — | — | 5.34 |
| P-1 (No. 2) | Triclinic | — | — | — | 5.45 |
| C2/m (No. 12) | Monoclinic | — | — | — | 5.82 |
Applications
Where Ca2WN2 is used.
Frequently Asked Questions
Common questions about Ca2WN2, answered from cross-validated data.
What is Ca2WN2?
Ca2WN2 is a semiconducting ternary nitride compound that is considered a viable candidate for synthesis due to its favorable thermodynamic stability.
What is Ca2WN2 used for?
What is the band gap of Ca2WN2?
Is Ca2WN2 a metal, semiconductor, or insulator?
Is Ca2WN2 thermodynamically stable?
What is the crystal structure of Ca2WN2?
What is the density of Ca2WN2?
How many polymorphs of Ca2WN2 are known?
What elements does Ca2WN2 contain?
Where does the data for Ca2WN2 come from?
How It Compares
As a relatively rare ternary nitride, Ca2WN2 occupies a specialized niche in inorganic chemistry. While many metal nitrides are characterized by metallic behavior, this compound distinguishes itself through its semiconducting electronic nature, providing a distinct structural and functional profile compared to more common binary or simple ionic nitrides.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- jarvis — Data from JARVIS (NIST). Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020).
- mpaloe — Data from mpaloe.
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