BaN2Nb
Barium niobium nitride is a ternary ceramic material composed of barium, niobium, and nitrogen. It is primarily investigated in materials science research for its structural properties and potential roles in advanced electronic or catalytic applications.
Key Properties
Cross-validated computational properties for BaN2Nb, 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 BaN2Nb, 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. |
|---|---|---|---|---|---|
| Pa-3 (No. 205) | cubic | 2.15 | 0.0000 | -9.030 | 6.32 |
| C2/c (No. 15) | — | — | — | — | — |
| — | — | — | — | — | 6.26 |
| — | — | — | — | — | 7.16 |
| — | — | — | — | — | 6.26 |
| — | — | — | — | — | 7.16 |
| — | — | — | — | — | 6.88 |
Applications
Where BaN2Nb is used.
Frequently Asked Questions
Common questions about BaN2Nb, answered from cross-validated data.
What is BaN2Nb?
Barium niobium nitride is a ternary ceramic material composed of barium, niobium, and nitrogen. It is primarily investigated in materials science research for its structural properties and potential roles in advanced electronic or catalytic applications.
What is BaN2Nb used for?
What is the band gap of BaN2Nb?
Is BaN2Nb a metal, semiconductor, or insulator?
Is BaN2Nb thermodynamically stable?
What is the crystal structure of BaN2Nb?
What is the density of BaN2Nb?
How many polymorphs of BaN2Nb are known?
What elements does BaN2Nb contain?
Where does the data for BaN2Nb come from?
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- nomad — Data from NOMAD. Cite: Draxl & Scheffler, J. Phys. Mater. 2, 036001 (2019).
- omat24 — Data from OMat24 (Meta FAIR). Cite: Barroso-Luque et al., arXiv 2410.12771 (2024).
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