Ba4VN4
This compound is a complex nitride featuring barium and vanadium. It is primarily studied in solid-state chemistry research for its unique structural properties and electronic characteristics.
BaNV
Overview
Key Properties
Cross-validated computational properties for Ba4VN4, 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.
0.17 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.
0.033 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.
Metastable
2 DFT sources
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
5
3 databases, 1 space group
Crystallography
Reported Structures
Lowest-energy structures reported for Ba4VN4, 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 | 0.17 | 0.0331 | -6.521 | 5.12 |
| P-1 (No. 2) | — | — | — | — | — |
| P-1 (No. 2) | Triclinic | — | — | — | 5.35 |
| P-1 (No. 2) | Triclinic | — | — | — | 5.12 |
| P-1 (No. 2) | Triclinic | — | — | — | 5.24 |
Uses
Applications
Where Ba4VN4 is used.
Solid-state chemistry researchMaterials science exploration
Reference
Frequently Asked Questions
Common questions about Ba4VN4, answered from cross-validated data.
What is Ba4VN4?
This compound is a complex nitride featuring barium and vanadium. It is primarily studied in solid-state chemistry research for its unique structural properties and electronic characteristics.
More questions
What is Ba4VN4 used for?
Ba4VN4 is used in solid-state chemistry research and materials science exploration.
What is the band gap of Ba4VN4?
Ba4VN4 has a DFT-computed band gap of 0.17 eV across 5 reported structures.
Is Ba4VN4 a metal, semiconductor, or insulator?
With a band gap up to 0.17 eV it is a semiconductor.
Is Ba4VN4 thermodynamically stable?
Ba4VN4 has a lowest energy above hull of 0.033 eV/atom (metastable).
What is the crystal structure of Ba4VN4?
The lowest-energy reported polymorph of Ba4VN4 is triclinic symmetry, space group P-1 (No. 2).
What is the density of Ba4VN4?
The computed density of the ground-state structure of Ba4VN4 is 5.12 g/cm³.
How many polymorphs of Ba4VN4 are known?
5 structures of Ba4VN4 are reported across 3 databases, spanning 1 distinct space group.
What elements does Ba4VN4 contain?
Ba4VN4 contains Ba, N, and V (3 elements).
Where does the data for Ba4VN4 come from?
Ba4VN4 data is cross-referenced from materials_project, jarvis, mpaloe.
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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