BaWN3
BaWN3 is a thermodynamically stable semiconducting ternary nitride composed of barium, tungsten, and nitrogen.
About BaWN3
BaWN3 is a complex ternary nitride that occupies a stable position on the thermodynamic convex hull. As a semiconducting material, it represents a specialized class of inorganic compounds that bridge the gap between metallic conductors and insulating ceramics.
Its structural diversity is evidenced by numerous reported configurations across multiple databases, highlighting its significance in solid-state chemistry. Researchers study this compound to understand the interplay between barium, tungsten, and nitrogen in forming stable, functional lattice architectures.
Key Properties
Cross-validated computational properties for BaWN3, 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 BaWN3. 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 BaWN3, 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. |
|---|---|---|---|---|---|
| P21/c (No. 14) | monoclinic | 1.50 | 0.0000 | -8.800 | 7.09 |
| — | — | 1.47 | 0.0000 | -0.731 | — |
| P21/c (No. 14) | monoclinic | 1.47 | 0.0000 | -0.871 | — |
| C2/m (No. 12) | monoclinic | 1.07 | 0.0100 | -8.790 | 6.94 |
| C2/m (No. 12) | monoclinic | 1.10 | 0.0214 | -0.849 | — |
| — | — | 0.00 | 0.1801 | -0.551 | — |
| C2/m (No. 12) | monoclinic | — | — | — | 7.06 |
| C2/m (No. 12) | monoclinic | — | — | — | 7.34 |
| P21/c (No. 14) | monoclinic | — | — | — | 7.32 |
| C2/m (No. 12) | monoclinic | — | — | — | 6.94 |
| P21/c (No. 14) | monoclinic | — | — | — | 7.04 |
| P21/c (No. 14) | monoclinic | — | — | — | 6.94 |
Applications
Where BaWN3 is used.
Frequently Asked Questions
Common questions about BaWN3, answered from cross-validated data.
What is BaWN3?
BaWN3 is a thermodynamically stable semiconducting ternary nitride composed of barium, tungsten, and nitrogen.
What is BaWN3 used for?
What is the band gap of BaWN3?
Is BaWN3 a metal, semiconductor, or insulator?
Is BaWN3 thermodynamically stable?
What is the crystal structure of BaWN3?
What is the density of BaWN3?
How many polymorphs of BaWN3 are known?
What elements does BaWN3 contain?
Where does the data for BaWN3 come from?
How It Compares
As a unique ternary nitride, BaWN3 serves as a distinct representative of its class, offering a stable semiconducting framework that provides a baseline for exploring the electronic properties of barium-tungsten-nitrogen systems.
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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