BiN
BiN is a semiconducting bismuth nitride compound that is currently studied for its metastable structural properties.
About BiN
BiN is a binary compound composed of bismuth and nitrogen that exhibits semiconducting electronic characteristics. Due to its position above the thermodynamic hull, it is considered a metastable phase, making it a subject of significant interest for researchers studying synthetic pathways and structural diversity.
With a high number of reported structures across multiple databases, this material serves as a focal point for computational studies exploring the limits of nitride stability. Its unique electronic profile positions it as a candidate for specialized applications where unconventional bismuth-based semiconductors are required.
Key Properties
Cross-validated computational properties for BiN, 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 BiN. 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 BiN, 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. |
|---|---|---|---|---|---|
| Cmc21 (No. 36) | orthorhombic | 0.83 | 0.4950 | -33.321 | 9.90 |
| P21 (No. 4) | monoclinic | 0.83 | 0.4951 | -33.320 | 9.90 |
| — | — | 0.55 | 0.5459 | 0.546 | — |
| Pmn21 (No. 31) | orthorhombic | 0.29 | 0.5632 | 0.555 | — |
| P21 (No. 4) | monoclinic | 0.34 | 0.5738 | 0.566 | — |
| — | — | 0.38 | 0.6564 | 0.656 | — |
| — | — | 0.26 | 0.6580 | 0.658 | — |
| — | — | 0.00 | 0.7270 | 0.727 | — |
| — | — | 0.00 | 0.7616 | 0.762 | — |
| — | — | 0.00 | 0.7689 | 0.769 | — |
| — | — | 0.00 | 0.8245 | 0.824 | — |
| — | — | 0.00 | 0.8750 | 0.875 | — |
Applications
Where BiN is used.
Frequently Asked Questions
Common questions about BiN, answered from cross-validated data.
What is BiN?
BiN is a semiconducting bismuth nitride compound that is currently studied for its metastable structural properties.
What is BiN used for?
What is the band gap of BiN?
Is BiN a metal, semiconductor, or insulator?
Is BiN thermodynamically stable?
What is the crystal structure of BiN?
What is the density of BiN?
How many polymorphs of BiN are known?
What elements does BiN contain?
Where does the data for BiN come from?
How It Compares
As a distinct binary nitride, BiN represents a complex case in materials science where thermodynamic instability challenges traditional synthesis. Without direct structural siblings to compare, it stands as a unique reference point for understanding the bonding behavior of heavy pnictogens in nitride lattices.
Data sources & attribution
- 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)
- jarvis — Data from JARVIS (jarvis.nist.gov), NIST. Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020). (LicenseRef-US-Gov-PD)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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