Ca2VN3
Calcium vanadium nitride is a ternary metal nitride compound that belongs to a class of materials often studied for their structural and electronic properties. It is primarily utilized in academic research to explore the synthesis and characterization of complex transition metal nitrides.
Key Properties
Cross-validated computational properties for Ca2VN3, 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 Ca2VN3, 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/c (No. 15) | monoclinic | 1.65 | 0.0000 | -10.672 | 3.40 |
| Amm2 (No. 38) | orthorhombic | 0.00 | 0.7077 | -9.965 | 2.62 |
| C2/c (No. 15) | Monoclinic | — | — | — | 3.35 |
| C2/c (No. 15) | Monoclinic | — | — | — | 3.44 |
| C2/c (No. 15) | — | — | — | — | — |
| C2/c (No. 15) | Monoclinic | — | — | — | 3.38 |
| Amm2 (No. 38) | — | — | — | — | — |
Applications
Where Ca2VN3 is used.
Frequently Asked Questions
Common questions about Ca2VN3, answered from cross-validated data.
What is Ca2VN3?
Calcium vanadium nitride is a ternary metal nitride compound that belongs to a class of materials often studied for their structural and electronic properties. It is primarily utilized in academic research to explore the synthesis and characterization of complex transition metal nitrides.
What is Ca2VN3 used for?
What is the band gap of Ca2VN3?
Is Ca2VN3 a metal, semiconductor, or insulator?
Is Ca2VN3 thermodynamically stable?
What is the crystal structure of Ca2VN3?
What is the density of Ca2VN3?
How many polymorphs of Ca2VN3 are known?
What elements does Ca2VN3 contain?
Where does the data for Ca2VN3 come from?
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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