BaN
BaN is a metallic barium nitride compound that is characterized by its complex structural landscape and potential thermodynamic instability.
About BaN
BaN is a binary compound composed of barium and nitrogen that exhibits metallic electronic behavior. Its lack of a band gap suggests conductive properties that are characteristic of its specific atomic arrangement within the nitride family.
Despite being a subject of significant interest with numerous structural configurations reported across databases, this compound is identified as being above the thermodynamic hull. This indicates that it likely faces stability challenges under standard conditions, making it a focus for researchers studying high-pressure phases or metastable materials.
Key Properties
Cross-validated computational properties for BaN, 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 BaN. 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 BaN, 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. |
|---|---|---|---|---|---|
| Fm-3m (No. 225) | cubic | 0.00 | 0.4301 | -0.183 | — |
| Fm-3m (No. 225) | cubic | 0.00 | 0.5174 | -5.250 | 5.36 |
| — | — | 0.00 | 0.5848 | 0.028 | — |
| — | — | 0.00 | 0.5853 | 0.028 | — |
| Pm-3m (No. 221) | cubic | 0.00 | 0.6571 | 0.044 | — |
| — | — | 0.00 | 0.7017 | 0.144 | — |
| — | — | 0.00 | 0.7056 | 0.148 | — |
| — | — | 0.00 | 0.7553 | 0.198 | — |
| — | — | 0.00 | 0.8112 | 0.254 | — |
| — | — | 0.00 | 0.9944 | 0.437 | — |
| P21/m (No. 11) | monoclinic | — | — | — | 3.18 |
| P-1 (No. 2) | triclinic | — | — | — | 3.57 |
Frequently Asked Questions
Common questions about BaN, answered from cross-validated data.
What is BaN?
BaN is a metallic barium nitride compound that is characterized by its complex structural landscape and potential thermodynamic instability.
What is the band gap of BaN?
Is BaN a metal, semiconductor, or insulator?
Is BaN thermodynamically stable?
What is the crystal structure of BaN?
How many polymorphs of BaN are known?
What elements does BaN contain?
Where does the data for BaN come from?
How It Compares
As a unique metallic nitride, BaN occupies a specialized niche in materials science where its stability profile distinguishes it from more common, highly stable binary nitrides. Its structural diversity across reported databases highlights its complexity as a material that remains a subject of ongoing theoretical and experimental investigation.
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)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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