Ca3BiN
Ca3BiN is a stable, semiconducting ternary nitride material composed of calcium, bismuth, and nitrogen.
About Ca3BiN
Ca3BiN is a complex ternary nitride that exists as a thermodynamically stable phase within its chemical system. Its electronic character as a semiconductor makes it an intriguing candidate for specialized solid-state research and materials development.
Because it resides on the convex hull, this compound exhibits robust stability, which is a critical factor for experimental synthesis and long-term performance. Its unique combination of calcium, bismuth, and nitrogen provides a distinct platform for exploring new electronic behaviors in nitride-based materials.
Key Properties
Cross-validated computational properties for Ca3BiN, 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 Ca3BiN. 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 Ca3BiN, 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. |
|---|---|---|---|---|---|
| — | — | 0.49 | 0.0000 | -1.081 | — |
| Pm-3m (No. 221) | cubic | 0.43 | 0.0000 | -1.198 | — |
| Pm-3m (No. 221) | cubic | 0.37 | 0.0000 | -18.953 | 4.84 |
| Pm-3m (No. 221) | cubic | 0.00 | 1.7526 | -17.201 | 2.85 |
| Pm-3m (No. 221) | cubic | 0.00 | 1.8543 | 0.657 | — |
| Pm-3m (No. 221) | cubic | — | — | — | 4.88 |
| Pm-3m (No. 221) | cubic | — | — | — | 4.79 |
| Pm-3m (No. 221) | cubic | — | — | — | 4.86 |
| Pm-3m (No. 221) | cubic | — | — | — | 4.84 |
Applications
Where Ca3BiN is used.
Frequently Asked Questions
Common questions about Ca3BiN, answered from cross-validated data.
What is Ca3BiN?
Ca3BiN is a stable, semiconducting ternary nitride material composed of calcium, bismuth, and nitrogen.
What is Ca3BiN used for?
What is the band gap of Ca3BiN?
Is Ca3BiN a metal, semiconductor, or insulator?
Is Ca3BiN thermodynamically stable?
What is the crystal structure of Ca3BiN?
How many polymorphs of Ca3BiN are known?
What elements does Ca3BiN contain?
Where does the data for Ca3BiN come from?
How It Compares
As a stable ternary nitride, Ca3BiN represents a specialized material composition that stands apart from more common binary nitrides. It serves as a foundational example of how integrating heavy elements like bismuth into a nitrogen-rich framework can yield stable, semiconducting electronic properties.
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)
- cod — Data from the Crystallography Open Database (crystallography.net/cod/). Cite: Grazulis et al., J. Appl. Cryst. 42, 726 (2009). (CC0-1.0)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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