Ba3N2
barium nitride
Barium nitride is a semimetallic binary compound formed from barium and nitrogen that exhibits significant structural complexity.
About barium nitride
Barium nitride is a binary compound composed of barium and nitrogen. It exhibits a semimetallic electronic character, placing it in a unique position between traditional insulators and conductors within the alkaline earth metal nitride family.
Due to its position above the thermodynamic hull, this material is considered metastable under standard conditions. Its complex structural landscape, represented by numerous reported configurations across various databases, makes it a subject of interest for fundamental solid-state chemistry studies.
Key Properties
Cross-validated computational properties for barium nitride, 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 Ba3N2. 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 Ba3N2, 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. |
|---|---|---|---|---|---|
| — | — | 0.00 | 0.1024 | -0.400 | — |
| — | — | 0.00 | 0.1081 | -0.394 | — |
| Ia-3 (No. 206) | cubic | 0.00 | 0.1141 | -4.943 | 5.18 |
| — | — | 0.26 | 0.1173 | -0.385 | — |
| — | — | 0.23 | 0.1287 | -0.374 | — |
| — | — | 0.00 | 0.2933 | -0.209 | — |
| Pm-3m (No. 221) | cubic | 0.00 | 0.6554 | 0.078 | — |
| Pm-3m (No. 221) | cubic | 0.00 | 0.6831 | -4.374 | 4.72 |
| P-1 (No. 2) | triclinic | — | — | — | 3.86 |
| P-1 (No. 2) | triclinic | — | — | — | 2.74 |
| P-1 (No. 2) | triclinic | — | — | — | 5.17 |
| C2 (No. 5) | monoclinic | — | — | — | 2.70 |
Applications
Where barium nitride is used.
Frequently Asked Questions
Common questions about barium nitride, answered from cross-validated data.
What is Ba3N2?
Barium nitride is a semimetallic binary compound formed from barium and nitrogen that exhibits significant structural complexity.
What is Ba3N2 used for?
What is the band gap of Ba3N2?
Is Ba3N2 a metal, semiconductor, or insulator?
Is Ba3N2 thermodynamically stable?
What is the crystal structure of Ba3N2?
What is the density of Ba3N2?
How many polymorphs of Ba3N2 are known?
What elements does Ba3N2 contain?
Where does the data for Ba3N2 come from?
How It Compares
As a representative of the alkaline earth metal nitrides, barium nitride serves as a baseline for understanding the structural diversity and inherent instability often found in nitrogen-rich compounds of this group.
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)
- materials_project — Data from the Materials Project (materialsproject.org). Cite: Jain et al., APL Materials 1, 011002 (2013). (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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