Ca4VN4
Ca4VN4 is a metastable, semiconducting ternary nitride compound containing calcium, vanadium, and nitrogen.
About Ca4VN4
Ca4VN4 is a complex ternary nitride that exhibits semiconducting electronic behavior. As a metastable phase, it represents a specialized structural arrangement within the calcium-vanadium-nitrogen system, offering unique insights into nitrogen-rich coordination environments.
Its significance lies in its potential for exploring unconventional bonding states in metal nitrides. Researchers study this compound to better understand the stability and electronic landscape of ternary nitrides, which are increasingly relevant for developing new functional materials.
Key Properties
Cross-validated computational properties for Ca4VN4, 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 Ca4VN4, 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. |
|---|---|---|---|---|---|
| P-1 (No. 2) | triclinic | 0.12 | 0.0421 | -9.989 | 3.16 |
| Pbcm (No. 57) | orthorhombic | — | — | — | 0.65 |
| P-1 (No. 2) | Triclinic | — | — | — | 3.16 |
| P-1 (No. 2) | Triclinic | — | — | — | 3.22 |
| P-1 (No. 2) | Triclinic | — | — | — | 3.19 |
Applications
Where Ca4VN4 is used.
Frequently Asked Questions
Common questions about Ca4VN4, answered from cross-validated data.
What is Ca4VN4?
Ca4VN4 is a metastable, semiconducting ternary nitride compound containing calcium, vanadium, and nitrogen.
What is Ca4VN4 used for?
What is the band gap of Ca4VN4?
Is Ca4VN4 a metal, semiconductor, or insulator?
Is Ca4VN4 thermodynamically stable?
What is the crystal structure of Ca4VN4?
What is the density of Ca4VN4?
How many polymorphs of Ca4VN4 are known?
What elements does Ca4VN4 contain?
Where does the data for Ca4VN4 come from?
How It Compares
As a distinct ternary nitride, Ca4VN4 serves as a unique case study in the broader field of metal nitrides. While many binary nitrides are well-characterized, this compound exemplifies the complexity of multi-element systems where thermodynamic metastability often leads to intriguing electronic properties that differ from more stable, conventional nitride counterparts.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- cod — Data from the Crystallography Open Database. Cite: Grazulis et al., Nucleic Acids Res. 40, D420 (2012).
- mpaloe — Data from mpaloe.
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