Ba2FeN2
Ba2FeN2 is a semiconducting ternary nitride that is currently considered thermodynamically unstable.
About Ba2FeN2
Ba2FeN2 is a ternary nitride compound composed of barium, iron, and nitrogen. It exhibits semiconducting electronic characteristics, placing it in a category of materials often investigated for specialized optoelectronic or magnetic applications.
While the compound has been identified across multiple structural databases, it is currently characterized as being thermodynamically above the hull. This suggests that it may be metastable under standard conditions, requiring specific synthesis pathways to stabilize its structure.
Key Properties
Cross-validated computational properties for Ba2FeN2, 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 Ba2FeN2. 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 Ba2FeN2, 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. |
|---|---|---|---|---|---|
| I4/mmm (No. 139) | tetragonal | 0.05 | 0.1028 | -0.593 | — |
| — | — | 0.00 | 0.1514 | -0.444 | — |
| I4/mmm (No. 139) | tetragonal | 0.20 | 0.1561 | -6.305 | 5.42 |
| I4/mmm (No. 139) | tetragonal | — | — | — | 5.51 |
| I4/mmm (No. 139) | tetragonal | — | — | — | 5.66 |
| I4/mmm (No. 139) | tetragonal | — | — | — | 5.42 |
Frequently Asked Questions
Common questions about Ba2FeN2, answered from cross-validated data.
What is Ba2FeN2?
Ba2FeN2 is a semiconducting ternary nitride that is currently considered thermodynamically unstable.
What is the band gap of Ba2FeN2?
Is Ba2FeN2 a metal, semiconductor, or insulator?
Is Ba2FeN2 thermodynamically stable?
What is the crystal structure of Ba2FeN2?
How many polymorphs of Ba2FeN2 are known?
What elements does Ba2FeN2 contain?
Where does the data for Ba2FeN2 come from?
How It Compares
As a unique ternary nitride, Ba2FeN2 represents a distinct point in the chemical space of barium-iron-nitrogen systems. Without direct structural siblings in this specific class, it serves as a critical reference point for understanding the stability and electronic behavior of iron-based nitrides that deviate from conventional ground-state configurations.
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)
- 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)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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