Ba3BiN
Ba3BiN is a thermodynamically stable semiconducting ternary nitride containing barium, bismuth, and nitrogen.
About Ba3BiN
Ba3BiN is a complex ternary nitride composed of barium, bismuth, and nitrogen. As a thermodynamically stable phase located on the convex hull, it represents a robust structural arrangement that has been identified across multiple crystallographic databases. Its electronic character is defined as semiconducting, making it an intriguing candidate for specialized electronic and optoelectronic research.
This compound is notable for its structural diversity, with numerous reported configurations highlighting its versatility in solid-state chemistry. By integrating heavy bismuth with alkaline earth barium, the material offers a unique platform for investigating narrow-gap semiconductor physics and potential applications in emerging material technologies.
Key Properties
Cross-validated computational properties for Ba3BiN, aggregated across 4 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 Ba3BiN. 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 Ba3BiN, 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. |
|---|---|---|---|---|---|
| — | — | 0.82 | 0.0000 | -0.828 | — |
| P63/mmc (No. 194) | hexagonal | 0.65 | 0.0000 | -0.933 | — |
| P63/mmc (No. 194) | hexagonal | 0.65 | 0.0000 | -4.446 | 6.01 |
| Pm-3m (No. 221) | cubic | 0.00 | 0.0564 | -4.390 | 5.97 |
| Pm-3m (No. 221) | cubic | 0.00 | 0.0588 | -0.874 | — |
| Pm-3m (No. 221) | cubic | 0.00 | 1.4674 | -2.978 | 3.65 |
| Pm-3m (No. 221) | cubic | 0.00 | 1.5956 | 0.663 | — |
| P63/mmc (No. 194) | hexagonal | — | — | — | 6.16 |
| P63/mmc (No. 194) | hexagonal | — | — | — | 5.91 |
| Pm-3m (No. 221) | cubic | — | — | — | 6.17 |
| P63/mmc (No. 194) | hexagonal | — | — | — | 6.09 |
| Pm-3m (No. 221) | cubic | — | — | — | 6.21 |
Applications
Where Ba3BiN is used.
Frequently Asked Questions
Common questions about Ba3BiN, answered from cross-validated data.
What is Ba3BiN?
Ba3BiN is a thermodynamically stable semiconducting ternary nitride containing barium, bismuth, and nitrogen.
What is Ba3BiN used for?
What is the band gap of Ba3BiN?
Is Ba3BiN a metal, semiconductor, or insulator?
Is Ba3BiN thermodynamically stable?
What is the crystal structure of Ba3BiN?
How many polymorphs of Ba3BiN are known?
What elements does Ba3BiN contain?
Where does the data for Ba3BiN come from?
How It Compares
As a distinct ternary nitride, Ba3BiN serves as a primary example of the complex bonding environments possible within this chemical space. Unlike simpler binary nitrides, its composition allows for unique electronic tuning, positioning it as a significant subject of study for researchers exploring the intersection of heavy metal chemistry and semiconducting behavior.
Data sources & attribution
- 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)
- 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)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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