BaCeN2
BaCeN2 is a thermodynamically stable semiconducting ternary nitride containing barium and cerium.
About BaCeN2
BaCeN2 is a complex ternary nitride that exists in a thermodynamically stable state on the convex hull. As a semiconducting material, it represents a specialized niche in inorganic chemistry, characterized by the integration of barium and cerium within a nitrogen-based framework.
Its stability and electronic nature make it a subject of interest for researchers investigating new functional materials. With multiple reported structures, it serves as a foundational example for understanding the bonding and phase behavior of rare-earth-containing ternary nitrides.
Key Properties
Cross-validated computational properties for BaCeN2, 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.
Cross-Source DFT Agreement
How well independent DFT databases agree on the thermodynamics of BaCeN2. Tight agreement means computed properties can be trusted without re-running calculations.
Agreement ScoreA normalized confidence score summarizing how closely independent DFT databases agree. Higher scores mean tighter cross-source agreement.
Hull SpreadDifference between the highest and lowest energy-above-hull values reported by comparable sources. Smaller spread means less thermodynamic disagreement.
Sources ComparedNumber and names of computational sources with comparable entries for this formula.
Space Group ConsensusWhether independent sources predict the same crystal symmetry for the lowest-energy structure.
Reported Structures
Lowest-energy structures reported for BaCeN2, 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. |
|---|---|---|---|---|---|
| P63/mmc (No. 194) | hexagonal | 0.71 | 0.0000 | -1.253 | — |
| P63/mmc (No. 194) | hexagonal | 0.69 | 0.0000 | -7.360 | 6.82 |
| — | — | 0.00 | 0.2569 | -0.677 | — |
| — | — | 0.00 | 0.3237 | -0.611 | — |
Applications
Where BaCeN2 is used.
Frequently Asked Questions
Common questions about BaCeN2, answered from cross-validated data.
What is BaCeN2?
BaCeN2 is a thermodynamically stable semiconducting ternary nitride containing barium and cerium.
What is BaCeN2 used for?
What is the band gap of BaCeN2?
Is BaCeN2 a metal, semiconductor, or insulator?
Is BaCeN2 thermodynamically stable?
What is the crystal structure of BaCeN2?
How many polymorphs of BaCeN2 are known?
What elements does BaCeN2 contain?
Where does the data for BaCeN2 come from?
How It Compares
As a member of the ternary nitride family, BaCeN2 occupies a distinct position due to its stable electronic configuration. While many nitrides in this class remain difficult to synthesize or characterize, this compound is notable for its well-defined structural presence, providing a stable baseline for exploring the properties of complex metal nitrides.
Data sources & attribution
- jarvis — Data from JARVIS (jarvis.nist.gov), NIST. Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020). (LicenseRef-US-Gov-PD)
- materials_project — Data from the Materials Project (materialsproject.org). Cite: Jain et al., APL Materials 1, 011002 (2013). (CC-BY-4.0)
- oqmd — Data from the OQMD (oqmd.org). Cite: Saal et al., JOM 65, 1501 (2013); Kirklin et al., npj Comp. Mater. 1, 15010 (2015). (CC-BY-4.0)
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