BaCrN2
BaCrN2 is a thermodynamically stable, semimetallic ternary nitride containing barium and chromium.
About BaCrN2
BaCrN2 is a distinct ternary nitride composed of barium, chromium, and nitrogen. It occupies a position on the thermodynamic convex hull, indicating notable structural stability that makes it a subject of interest for fundamental materials research.
Characterized by a near-zero electronic gap, this material functions as a semimetal. Its electronic structure suggests potential utility in applications where metallic conductivity must be balanced with specific chemical or structural constraints inherent to nitride compounds.
Key Properties
Cross-validated computational properties for BaCrN2, 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 BaCrN2, 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. |
|---|---|---|---|---|---|
| Cmce (No. 64) | orthorhombic | 0.01 | 0.0000 | -8.047 | 5.45 |
| Pa-3 (No. 205) | cubic | 0.00 | 0.0984 | -8.555 | 5.94 |
| Cmce (No. 64) | Orthorhombic | — | — | — | 5.45 |
| Cmce (No. 64) | Orthorhombic | — | — | — | 5.70 |
| Cmce (No. 64) | Orthorhombic | — | — | — | 5.55 |
| — | — | — | — | — | 5.92 |
Applications
Where BaCrN2 is used.
Frequently Asked Questions
Common questions about BaCrN2, answered from cross-validated data.
What is BaCrN2?
BaCrN2 is a thermodynamically stable, semimetallic ternary nitride containing barium and chromium.
What is BaCrN2 used for?
What is the band gap of BaCrN2?
Is BaCrN2 a metal, semiconductor, or insulator?
Is BaCrN2 thermodynamically stable?
What is the crystal structure of BaCrN2?
What is the density of BaCrN2?
How many polymorphs of BaCrN2 are known?
What elements does BaCrN2 contain?
Where does the data for BaCrN2 come from?
How It Compares
As a unique ternary nitride, BaCrN2 represents a specialized case within the broader landscape of metal nitrides. Unlike many insulating or wide-gap nitride ceramics, its semimetallic nature sets it apart as a candidate for exploring electronic properties in nitrogen-rich environments.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- mpaloe — Data from mpaloe.
- omat24 — Data from OMat24 (Meta FAIR). Cite: Barroso-Luque et al., arXiv 2410.12771 (2024).
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